{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T12:52:15Z","timestamp":1791291135348,"version":"4.3.0"},"reference-count":79,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T00:00:00Z","timestamp":1791244800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"},{"start":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T00:00:00Z","timestamp":1791244800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Commun Chem"],"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    Investigating the local structure of molecular solids is critical for establishing structure\u2013property relationships and controlling material performance. Pair distribution function (PDF) analysis probes poorly crystalline, nanocrystalline and amorphous materials, yet its application to organic compounds remains limited. The recently developed Global-PDF-Fit method enables ab initio crystal structure determination of organic molecules, although intrinsic limitations can complicate unique structure identification. Here, we present a synergistic workflow integrating Global-PDF-Fit with solid-state NMR (SSNMR), demonstrating how restraints and intermolecular proximity constraints from 1D magic angle spinning (MAS) and 2D\n                    <jats:sup>1<\/jats:sup>\n                    H-\n                    <jats:sup>13<\/jats:sup>\n                    C double cross polarization and\n                    <jats:sup>1<\/jats:sup>\n                    H double quantum\/\n                    <jats:sup>1<\/jats:sup>\n                    H single quantum MAS SSNMR experiments reduce computational time, guide structure ranking, and increase reliability, enabling unambiguous structure determination. Demonstrated on 5-aminosalicylic acid and S-naproxen (crystallite sizes of 50\u201355\u2009nm), the approach provides a robust strategy for structure determination and represents a significant advance in the field of local-structure elucidation of poorly crystalline and nanocrystalline organic solids, where conventional diffraction techniques fail.\n                  <\/jats:p>","DOI":"10.1038\/s42004-026-02233-x","type":"journal-article","created":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T10:16:53Z","timestamp":1791281813000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Pair distribution function \u201cfeat.\u201d solid-state NMR in a combined approach for structure determination of organic molecules"],"prefix":"10.1038","volume":"9","author":[{"ORCID":"https:\/\/orcid.org\/0009-0007-8179-2298","authenticated-orcid":false,"given":"Chiara","family":"Rosso","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5128-4611","authenticated-orcid":false,"given":"Toms","family":"Rekis","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8734-6009","authenticated-orcid":false,"given":"Michele R.","family":"Chierotti","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1045-9045","authenticated-orcid":false,"given":"Federica","family":"Bravetti","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,10,6]]},"reference":[{"key":"2233_CR1","doi-asserted-by":"publisher","first-page":"18","DOI":"10.3390\/pharmaceutics10010018","volume":"10","author":"A Karagianni","year":"2018","unstructured":"Karagianni, A., Malamatari, M. & Kachrimanis, K. Pharmaceutical cocrystals: new solid phase modification approaches for the formulation of APIs. Pharmaceutics 10, 18 (2018).","journal-title":"Pharmaceutics"},{"key":"2233_CR2","doi-asserted-by":"publisher","first-page":"321","DOI":"10.1016\/j.addr.2003.10.007","volume":"56","author":"L-F Huang","year":"2004","unstructured":"Huang, L.-F. & Tong, W.-Q. Impact of solid state properties on developability assessment of drug candidates. Adv. Drug Deliv. Rev. 56, 321\u2013334 (2004).","journal-title":"Adv. Drug Deliv. Rev."},{"key":"2233_CR3","doi-asserted-by":"crossref","unstructured":"Byrn, S. R., Zografi, G., Chen, X. S. Solid-State Properties and Pharmaceutical Development. in Solid State Properties of Pharmaceutical Materials (eds Byrn, S. R., Zografi, G., Chen, X. S.) 1\u201321 (John Wiley & Sons, Ltd, 2017).","DOI":"10.1002\/9781119264408"},{"key":"2233_CR4","doi-asserted-by":"publisher","first-page":"1375","DOI":"10.1021\/acs.cgd.0c01592","volume":"21","author":"LS Taylor","year":"2021","unstructured":"Taylor, L. S., Braun, D. E. & Steed, J. W. Crystals and crystallization in drug delivery design. Cryst. Growth Des. 21, 1375\u20131377 (2021).","journal-title":"Cryst. Growth Des."},{"key":"2233_CR5","doi-asserted-by":"publisher","first-page":"859","DOI":"10.1023\/A:1011052932607","volume":"18","author":"J Bauer","year":"2001","unstructured":"Bauer, J. et al. Ritonavir: an extraordinary example of conformational polymorphism. Pharm. Res. 18, 859\u2013866 (2001).","journal-title":"Pharm. Res."},{"key":"2233_CR6","doi-asserted-by":"publisher","first-page":"355","DOI":"10.15171\/apb.2018.042","volume":"8","author":"A Kumar","year":"2018","unstructured":"Kumar, A., Kumar, S. & Nanda, A. A Review about regulatory status and recent patents of pharmaceutical co-crystals. Adv. Pharm. Bull. 8, 355\u2013363 (2018).","journal-title":"Adv. Pharm. Bull."},{"key":"2233_CR7","doi-asserted-by":"publisher","first-page":"691","DOI":"10.1007\/s11094-025-03443-8","volume":"59","author":"MS Sergeeva","year":"2025","unstructured":"Sergeeva, M. S., Grushevskaya, L. N. & Dorofeev, V. L. Practical and regulatory aspects of the study and control of polymorphism in pharmaceutical development (Review). Pharm. Chem. J. 59, 691\u2013702 (2025).","journal-title":"Pharm. Chem. J."},{"key":"2233_CR8","doi-asserted-by":"publisher","first-page":"124","DOI":"10.3390\/cryst13010124","volume":"13","author":"S Pagola","year":"2023","unstructured":"Pagola, S. Outstanding advantages, current drawbacks, and significant recent developments in mechanochemistry: a perspective view. Crystals 13, 124 (2023).","journal-title":"Crystals"},{"key":"2233_CR9","doi-asserted-by":"publisher","first-page":"529","DOI":"10.1039\/C5CE01855B","volume":"18","author":"TE Gorelik","year":"2016","unstructured":"Gorelik, T. E., Czech, C., Hammer, S. M. & Schmidt, M. U. Crystal structure of disordered nanocrystalline \u03b1II-quinacridone determined by electron diffraction. CrystEngComm 18, 529\u2013535 (2016).","journal-title":"CrystEngComm"},{"key":"2233_CR10","doi-asserted-by":"publisher","DOI":"10.1002\/smtd.202501584","volume":"10","author":"E Y\u00f6r\u00fck","year":"2026","unstructured":"Y\u00f6r\u00fck, E. & Naumov, P. Effects of electron beam damage to crystalline samples: a review. Small Methods 10, e01584 (2026).","journal-title":"Small Methods"},{"key":"2233_CR11","doi-asserted-by":"publisher","first-page":"561","DOI":"10.1126\/science.1135080","volume":"316","author":"SJL Billinge","year":"2007","unstructured":"Billinge, S. J. L. & Levin, I. The Problem with Determining Atomic Structure at the Nanoscale. Science 316, 561\u2013565 (2007).","journal-title":"Science"},{"key":"2233_CR12","doi-asserted-by":"publisher","first-page":"96","DOI":"10.1107\/S2052520622003717","volume":"78","author":"KDM Harris","year":"2022","unstructured":"Harris, K. D. M. Circumventing a challenging aspect of crystal structure determination from powder diffraction data. Acta Cryst. B 78, 96\u201399 (2022).","journal-title":"Acta Cryst. B"},{"key":"2233_CR13","doi-asserted-by":"publisher","first-page":"2333","DOI":"10.1007\/s11095-006-9086-2","volume":"23","author":"S Bates","year":"2006","unstructured":"Bates, S. et al. Analysis of amorphous and nanocrystalline solids from their X-ray diffraction patterns. Pharm. Res 23, 2333\u20132349 (2006).","journal-title":"Pharm. Res"},{"key":"2233_CR14","doi-asserted-by":"publisher","first-page":"195","DOI":"10.1107\/S2052520622001500","volume":"78","author":"S Habermehl","year":"2022","unstructured":"Habermehl, S., Schlesinger, C. & Schmidt, M. U. Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions. Acta Cryst. B 78, 195\u2013213 (2022).","journal-title":"Acta Cryst. B"},{"key":"2233_CR15","doi-asserted-by":"crossref","unstructured":"Egami T.; Billinge, S. J. L. Structure of Complex Materials in Underneath the Bragg Peaks, Structural Analysis of Complex Materials, 1-25 (Elsevier 2012, 2nd edition).","DOI":"10.1016\/B978-0-08-097133-9.00001-0"},{"key":"2233_CR16","doi-asserted-by":"publisher","first-page":"132","DOI":"10.1524\/zkri.218.2.132.20664","volume":"218","author":"T Proffen","year":"2003","unstructured":"Proffen, T., Billinge, S. J. L., Egami, T. & Louca, D. Structural analysis of complex materials using the atomic pair distribution function \u2014 a practical guide. Z. F.\u00fcr. Krist. - Cryst. Mater. 218, 132\u2013143 (2003).","journal-title":"Z. F.\u00fcr. Krist. - Cryst. Mater."},{"key":"2233_CR17","first-page":"760","volume":"749","author":"SJL Billinge","year":"2004","unstructured":"Billinge, S. J. L. & Kanatzidis, M. G. Beyond crystallography: the study of disorder, nanocrystallinity and crystallographically challenged materials with pair distribution functions. Chem. Commun. 749, 760 (2004).","journal-title":"Chem. Commun."},{"key":"2233_CR18","doi-asserted-by":"publisher","first-page":"6464","DOI":"10.1039\/c0jm04415f","volume":"21","author":"CA Young","year":"2011","unstructured":"Young, C. A. & Goodwin, A. L. Applications of pair distribution function methods to contemporary problems in materials chemistry. J. Mater. Chem. 21, 6464\u20136476 (2011).","journal-title":"J. Mater. Chem."},{"key":"2233_CR19","doi-asserted-by":"publisher","first-page":"16592","DOI":"10.1039\/C5CC07429K","volume":"51","author":"A Mancini","year":"2015","unstructured":"Mancini, A. & Malavasi, L. Recent advances in the application of total scattering methods to functional materials. Chem. Commun. 51, 16592\u201316604 (2015).","journal-title":"Chem. Commun."},{"key":"2233_CR20","doi-asserted-by":"publisher","first-page":"143","DOI":"10.1080\/0889311X.2020.1797708","volume":"26","author":"DA Keen","year":"2020","unstructured":"Keen, D. A. Total scattering and the pair distribution function in crystallography. Crystallogr. Rev. 26, 143\u2013201 (2020).","journal-title":"Crystallogr. Rev."},{"key":"2233_CR21","doi-asserted-by":"publisher","first-page":"2234","DOI":"10.1039\/D0NA00120A","volume":"2","author":"TL Christiansen","year":"2020","unstructured":"Christiansen, T. L., Cooper, S. R. & Jensen, K. M. \u00d8 There\u2019s no place like real-space: elucidating size-dependent atomic structure of nanomaterials using pair distribution function analysis. Nanoscale Adv. 2, 2234\u20132254 (2020).","journal-title":"Nanoscale Adv."},{"key":"2233_CR22","doi-asserted-by":"publisher","first-page":"776","DOI":"10.1107\/S1600576721002569","volume":"54","author":"C Schlesinger","year":"2021","unstructured":"Schlesinger, C., Habermehl, S. & Prill, D. Structure determination of organic compounds by a fit to the pair distribution function from scratch without prior indexing. J. Appl. Crystallogr. 54, 776\u2013786 (2021).","journal-title":"J. Appl. Crystallogr."},{"key":"2233_CR23","doi-asserted-by":"publisher","first-page":"448","DOI":"10.1107\/S2052252523004281","volume":"10","author":"F Bravetti","year":"2023","unstructured":"Bravetti, F. et al. Leucopterin, the white pigment in butterfly wings: structural analysis by PDF fit, FIDEL fit, Rietveld refinement, solid-state NMR and DFT-D. IUCrJ 10, 448\u2013463 (2023).","journal-title":"IUCrJ"},{"key":"2233_CR24","doi-asserted-by":"publisher","first-page":"353","DOI":"10.1107\/S2052520620003984","volume":"76","author":"C Schlesinger","year":"2020","unstructured":"Schlesinger, C., Hammer, S. M., Gorelik, T. E. & Schmidt, M. U. Orientational disorder of mono\u00admethyl-quinacridone investigated by Rietveld refinement, structure refinement to the pair distribution function and lattice-energy minimizations. Acta Cryst. B 76, 353\u2013365 (2020).","journal-title":"Acta Cryst. B"},{"key":"2233_CR25","doi-asserted-by":"publisher","first-page":"406","DOI":"10.1107\/S2052252522004237","volume":"9","author":"C Schlesinger","year":"2022","unstructured":"Schlesinger, C. et al. Ambiguous structure determination from powder data: four different structural models of 4,11-di\u00adfluoro\u00adquinacridone with similar X-ray powder patterns, fit to the PDF, SSNMR and DFT-D. IUCrJ 9, 406\u2013424 (2022).","journal-title":"IUCrJ"},{"key":"2233_CR26","unstructured":"H\u00fchn, R. et al. Crystal structure determination of nanocrystalline organic compounds by a global fit to the pair distribution function, submitted (2026)."},{"key":"2233_CR27","doi-asserted-by":"publisher","first-page":"1798","DOI":"10.1021\/acs.cgd.6b00016","volume":"16","author":"AE Watts","year":"2016","unstructured":"Watts, A. E., Maruyoshi, K., Hughes, C. E., Brown, S. P. & Harris, K. D. M. Combining the advantages of powder X-ray diffraction and NMR crystallography in structure determination of the pharmaceutical material cimetidine hydrochloride. Cryst. Growth Des. 16, 1798\u20131804 (2016).","journal-title":"Cryst. Growth Des."},{"key":"2233_CR28","doi-asserted-by":"publisher","first-page":"2225","DOI":"10.1021\/acs.cgd.7b01662","volume":"18","author":"F Rossi","year":"2018","unstructured":"Rossi, F. et al. Unraveling the hydrogen bond network in a theophylline\u2013pyridoxine salt cocrystal by a combined X-ray diffraction, solid-state NMR, and computational approach. Cryst. Growth Des. 18, 2225\u20132233 (2018).","journal-title":"Cryst. Growth Des."},{"key":"2233_CR29","doi-asserted-by":"publisher","first-page":"1277","DOI":"10.3390\/cryst12091277","volume":"12","author":"KDM Harris","year":"2022","unstructured":"Harris, K. D. M. NMR Crystallography as a Vital Tool in Assisting Crystal Structure Determination from Powder XRD Data. Crystals 12, 1277 (2022).","journal-title":"Crystals"},{"key":"2233_CR30","doi-asserted-by":"publisher","first-page":"97","DOI":"10.1038\/s42004-026-01902-1","volume":"9","author":"C Sabena","year":"2026","unstructured":"Sabena, C. et al. An integrated workflow for the structure elucidation of nanocrystalline powders. Commun. Chem. 9, 97 (2026).","journal-title":"Commun. Chem."},{"key":"2233_CR31","doi-asserted-by":"publisher","first-page":"256","DOI":"10.1002\/mrc.4848","volume":"57","author":"P Thureau","year":"2019","unstructured":"Thureau, P. et al. Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of 13C-13C dipolar couplings. Magn. Reson. Chem. 57, 256\u2013264 (2019).","journal-title":"Magn. Reson. Chem."},{"key":"2233_CR32","doi-asserted-by":"publisher","first-page":"9","DOI":"10.1039\/D4FD00151F","volume":"255","author":"L Emsley","year":"2025","unstructured":"Emsley, L. Spiers Memorial Lecture: NMR crystallography. Faraday Discuss 255, 9\u201345 (2025).","journal-title":"Faraday Discuss"},{"key":"2233_CR33","doi-asserted-by":"publisher","first-page":"108342","DOI":"10.1016\/j.dyepig.2020.108342","volume":"178","author":"K B\u00e1rtov\u00e1","year":"2020","unstructured":"B\u00e1rtov\u00e1, K., C\u00edsa\u0159ov\u00e1, I., Ly\u010dka, A. & Dra\u010d\u00ednsk\u00fd, M. Tautomerism of azo dyes in the solid state studied by 15N, 14N, 13C and 1H NMR spectroscopy, X-ray diffraction and quantum-chemical calculations. Dyes Pigments 178, 108342 (2020).","journal-title":"Dyes Pigments"},{"key":"2233_CR34","doi-asserted-by":"publisher","first-page":"117025","DOI":"10.1016\/j.jpba.2025.117025","volume":"265","author":"SA Burgess","year":"2025","unstructured":"Burgess, S. A. et al. Characterization of the tautomeric equilibrium of molnupiravir, an antiviral for the treatment of COVID-19. J. Pharm. Biomed. Anal. 265, 117025 (2025).","journal-title":"J. Pharm. Biomed. Anal."},{"key":"2233_CR35","doi-asserted-by":"publisher","first-page":"283","DOI":"10.1515\/zkri-2023-0042","volume":"239","author":"F Bravetti","year":"2024","unstructured":"Bravetti, F., H\u00fchn, R., Bordignon, S., Reibeling, S. & Schmidt, M. U. Crystal structure and tautomeric state of Pigment Red 48:2 from X-ray powder diffraction and solid-state NMR. Z. F.\u00fcr. Krist. - Cryst. Mater. 239, 283\u2013297 (2024).","journal-title":"Z. F.\u00fcr. Krist. - Cryst. Mater."},{"key":"2233_CR36","doi-asserted-by":"publisher","first-page":"1876","DOI":"10.3390\/molecules28041876","volume":"28","author":"F Bravetti","year":"2023","unstructured":"Bravetti, F. et al. Zwitterionic or Not? Fast and reliable structure determination by combining crystal structure prediction and solid-state NMR. Molecules 28, 1876 (2023).","journal-title":"Molecules"},{"key":"2233_CR37","doi-asserted-by":"publisher","first-page":"149","DOI":"10.1107\/S2053229617000870","volume":"73","author":"A-C P\u00f6ppler","year":"2017","unstructured":"P\u00f6ppler, A.-C. et al. Single-crystal X-ray diffraction and NMR crystallography of a 1:1 cocrystal of di\u00adthia\u00adnon and pyrimethanil. Acta Cryst. C. 73, 149\u2013156 (2017).","journal-title":"Acta Cryst. C."},{"key":"2233_CR38","doi-asserted-by":"publisher","first-page":"217610","DOI":"10.1016\/j.ccr.2026.217610","volume":"555","author":"C Sabena","year":"2026","unstructured":"Sabena, C. et al. Solid-state NMR characterization of weak interactions in molecular crystals. Coord. Chem. Rev. 555, 217610 (2026).","journal-title":"Coord. Chem. Rev."},{"key":"2233_CR39","doi-asserted-by":"publisher","first-page":"199","DOI":"10.1016\/j.pnmrs.2006.10.002","volume":"50","author":"SP Brown","year":"2007","unstructured":"Brown, S. P. Probing proton\u2013proton proximities in the solid state. Prog. Nucl. Magn. Reson. Spectrosc. 50, 199\u2013251 (2007).","journal-title":"Prog. Nucl. Magn. Reson. Spectrosc."},{"key":"2233_CR40","doi-asserted-by":"publisher","first-page":"100062","DOI":"10.1016\/j.jmro.2022.100062","volume":"10\u201311","author":"Y Nishiyama","year":"2022","unstructured":"Nishiyama, Y. & Duong, N. T. Practical guides for 1H detected solid-state NMR under fast MAS for small molecules. J. Magn. Reson. Open 10\u201311, 100062 (2022).","journal-title":"J. Magn. Reson. Open"},{"key":"2233_CR41","doi-asserted-by":"publisher","first-page":"14758","DOI":"10.1021\/ja065415k","volume":"128","author":"A Brinkmann","year":"2006","unstructured":"Brinkmann, A. & Kentgens, A. P. M. Proton-selective 17O\u2212H distance measurements in fast magic-angle-spinning solid-state nmr spectroscopy for the determination of hydrogen bond lengths. J. Am. Chem. Soc. 128, 14758\u201314759 (2006).","journal-title":"J. Am. Chem. Soc."},{"key":"2233_CR42","doi-asserted-by":"publisher","first-page":"56","DOI":"10.1016\/j.jmr.2013.05.005","volume":"233","author":"P Paluch","year":"2013","unstructured":"Paluch, P., Pawlak, T., Amoureux, J.-P. & Potrzebowski, M. J. Simple and accurate determination of X\u2013H distances under ultra-fast MAS NMR. J. Magn. Reson. 233, 56\u201363 (2013).","journal-title":"J. Magn. Reson."},{"key":"2233_CR43","doi-asserted-by":"publisher","first-page":"106559","DOI":"10.1016\/j.jmr.2019.07.046","volume":"308","author":"NT Duong","year":"2019","unstructured":"Duong, N. T. et al. Accurate 1H-14N distance measurements by phase-modulated RESPDOR at ultra-fast MAS. J. Magn. Reson. 308, 106559 (2019).","journal-title":"J. Magn. Reson."},{"key":"2233_CR44","doi-asserted-by":"publisher","first-page":"2987","DOI":"10.1039\/C9SC04964A","volume":"11","author":"CM Widdifield","year":"2020","unstructured":"Widdifield, C. M., Farrell, J. D., Cole, J. C., Howard, J. A. K. & Hodgkinson, P. Resolving alternative organic crystal structures using density functional theory and NMR chemical shifts. Chem. Sci. 11, 2987\u20132992 (2020).","journal-title":"Chem. Sci."},{"key":"2233_CR45","doi-asserted-by":"publisher","first-page":"2564","DOI":"10.1021\/ja909449k","volume":"132","author":"E Salager","year":"2010","unstructured":"Salager, E. et al. Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy. JACS 132, 2564\u20132566 (2010).","journal-title":"JACS"},{"key":"2233_CR46","doi-asserted-by":"publisher","first-page":"25949","DOI":"10.1039\/C7CP04186A","volume":"19","author":"M Zilka","year":"2017","unstructured":"Zilka, M. et al. Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data. Phys. Chem. Chem. Phys. 19, 25949\u201325960 (2017).","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2233_CR47","doi-asserted-by":"publisher","first-page":"347","DOI":"10.1107\/S2052520613033994","volume":"70","author":"S Habermehl","year":"2014","unstructured":"Habermehl, S., M\u00f6rschel, P., Eisenbrandt, P., Hammer, S. & Schmidt, M. Structure determination from powder data without prior indexing, using a similarity measure based on cross-correlation functions. Acta Cryst. B 70, 347\u2013359 (2014).","journal-title":"Acta Cryst. B"},{"key":"2233_CR48","doi-asserted-by":"publisher","first-page":"2133","DOI":"10.1021\/ci049780b","volume":"44","author":"IJ Bruno","year":"2004","unstructured":"Bruno, I. J. et al. Retrieval of Crystallographically-Derived Molecular Geometry Information. J. Chem. Inf. Comput. Sci. 44, 2133\u20132144 (2004).","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"2233_CR49","doi-asserted-by":"publisher","first-page":"956","DOI":"10.1021\/ci200439d","volume":"52","author":"SJ Cottrell","year":"2012","unstructured":"Cottrell, S. J., Olsson, T. S. G., Taylor, R., Cole, J. C. & Liebeschuetz, J. W. Validating and understanding ring conformations using small molecule crystallographic data. J. Chem. Inf. Model. 52, 956\u2013962 (2012).","journal-title":"J. Chem. Inf. Model."},{"key":"2233_CR50","doi-asserted-by":"crossref","unstructured":"Khalaji, M., Paluch, P., Potrzebowski, M. J. & Dudek, M. K. Narrowing down the conformational space with solid-state NMR in crystal structure prediction of linezolid cocrystals. Solid State Nucl. Magn. Reson. 121, 101813 (2022).","DOI":"10.1016\/j.ssnmr.2022.101813"},{"key":"2233_CR51","doi-asserted-by":"publisher","first-page":"737","DOI":"10.1107\/S0108767383001464","volume":"A39","author":"AD Mighell","year":"1983","unstructured":"Mighell, A. D., Himes, V. L. & Rodgers, J. R. Space-group frequencies for organic compounds. Acta Cryst. A39, 737\u2013740 (1983).","journal-title":"Acta Cryst."},{"key":"2233_CR52","doi-asserted-by":"publisher","DOI":"10.1002\/chem.202103589","volume":"28","author":"F Bravetti","year":"2022","unstructured":"Bravetti, F. et al. Solid-state NMR-driven crystal structure prediction of molecular crystals: the case of mebendazole. Chem. \u2013 Eur. J. 28, e202103589 (2022).","journal-title":"Chem. \u2013 Eur. J."},{"key":"2233_CR53","doi-asserted-by":"publisher","first-page":"612","DOI":"10.1107\/S1600576721001722","volume":"54","author":"S Habermehl","year":"2021","unstructured":"Habermehl, S., Schlesinger, C. & Prill, D. Comparison and evaluation of pair distribution functions, using a similarity measure based on cross-correlation functions. J. Appl. Crystallogr. 54, 612\u2013623 (2021).","journal-title":"J. Appl. Crystallogr."},{"key":"2233_CR54","doi-asserted-by":"publisher","first-page":"210","DOI":"10.1107\/S1600576718000183","volume":"51","author":"AA Coelho","year":"2018","unstructured":"Coelho, A. A. TOPAS and TOPAS-Academic: an optimization program integrating computer algebra and crystallographic objects written in C++. J. Appl. Crystallogr. 51, 210\u2013218 (2018).","journal-title":"J. Appl. Crystallogr."},{"key":"2233_CR55","doi-asserted-by":"publisher","first-page":"555","DOI":"10.3390\/ph14060555","volume":"14","author":"A Aramini","year":"2021","unstructured":"Aramini, A. et al. Unexpected salt\/cocrystal polymorphism of the ketoprofen\u2013lysine system: discovery of a new Ketoprofen\u2013l-Lysine salt polymorph with different physicochemical and pharmacokinetic properties. Pharmaceuticals 14, 555 (2021).","journal-title":"Pharmaceuticals"},{"key":"2233_CR56","doi-asserted-by":"publisher","first-page":"101925","DOI":"10.1016\/j.ssnmr.2024.101925","volume":"131","author":"A-A Lafrance","year":"2024","unstructured":"Lafrance, A.-A., Girard, M. & Bryce, D. L. Solid-state NMR spectra of amino acid enantiomers and their relative intensities. Solid State Nucl. Magn. Reson. 131, 101925 (2024).","journal-title":"Solid State Nucl. Magn. Reson."},{"key":"2233_CR57","unstructured":"Jeffrey, G. A. Moderate Hydrogen Bonds in An Introduction to Hydrogen Bonding (ed. Truhlar, D. G.) 56 \u2013 78 (Oxford University Press, 1997)."},{"key":"2233_CR58","doi-asserted-by":"publisher","first-page":"389","DOI":"10.1107\/S0108768102003324","volume":"58","author":"IJ Bruno","year":"2002","unstructured":"Bruno, I. J. et al. New software for searching the Cambridge Structural Database and visualizing crystal structures. Acta Cryst. B 58, 389\u2013397 (2002).","journal-title":"Acta Cryst. B"},{"key":"2233_CR59","doi-asserted-by":"publisher","DOI":"10.1002\/chem.202500080","volume":"31","author":"C Rosso","year":"2025","unstructured":"Rosso, C. et al. Exploring Tyramine\u2019s Role in the Formation of Supramolecular Adducts with Nonsteroidal Anti-Inflammatory Drugs. Chem. \u2013 Eur. J. 31, e202500080 (2025).","journal-title":"Chem. \u2013 Eur. J."},{"key":"2233_CR60","unstructured":"Pudasaini, N. CCDC 1543268: Experimental Crystal Structure Determination (2025)."},{"key":"2233_CR61","doi-asserted-by":"publisher","first-page":"7258","DOI":"10.1039\/C5CE01345C","volume":"17","author":"G-M Tang","year":"2015","unstructured":"Tang, G.-M. et al. Multi odd\u2013even effects on cell parameters, melting points, and optical properties of chiral crystal solids based on S-naproxen. CrystEngComm 17, 7258\u20137261 (2015).","journal-title":"CrystEngComm"},{"key":"2233_CR62","unstructured":"CSD Space Group Statistics 2025. https:\/\/www.ccdc.cam.ac.uk\/media\/CSD-Space-Group-Statistics-Space-Group-Number-Ordering-2025.pdf."},{"key":"2233_CR63","doi-asserted-by":"publisher","first-page":"737","DOI":"10.1107\/S0108767383001464","volume":"39","author":"AD Mighell","year":"1983","unstructured":"Mighell, A. D., Himes, V. L. & Rodgers, J. R. Space-group frequencies for organic compounds. Acta Cryst. A 39, 737\u2013740 (1983).","journal-title":"Acta Cryst. A"},{"key":"2233_CR64","doi-asserted-by":"publisher","first-page":"10","DOI":"10.1016\/j.pnmrs.2020.03.001","volume":"118\u2013119","author":"P Hodgkinson","year":"2020","unstructured":"Hodgkinson, P. NMR crystallography of molecular organics. Prog. Nucl. Magn. Reson. Spectrosc. 118\u2013119, 10\u201353 (2020).","journal-title":"Prog. Nucl. Magn. Reson. Spectrosc."},{"key":"2233_CR65","doi-asserted-by":"publisher","first-page":"226","DOI":"10.1107\/S1600576719014092","volume":"53","author":"CF Macrae","year":"2020","unstructured":"Macrae, C. F. et al. Mercury 4.0: from visualization to analysis, design and prediction. J. Appl. Crystallogr. 53, 226\u2013235 (2020).","journal-title":"J. Appl. Crystallogr."},{"key":"2233_CR66","doi-asserted-by":"publisher","first-page":"675","DOI":"10.1107\/S1600577515002222","volume":"22","author":"A-C Dippel","year":"2015","unstructured":"Dippel, A.-C. et al. Beamline P02.1 at PETRA III for high-resolution and high-energy powder diffraction. J. Synchrotron Radiat. 22, 675\u2013687 (2015).","journal-title":"J. Synchrotron Radiat."},{"key":"2233_CR67","doi-asserted-by":"publisher","first-page":"560","DOI":"10.1107\/S0021889813005190","volume":"46","author":"P Juh\u00e1s","year":"2013","unstructured":"Juh\u00e1s, P., Davis, T., Farrow, C. L. & Billinge, S. J. L. PDFgetX3: a rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions. J. Appl. Crystallogr. 46, 560\u2013566 (2013).","journal-title":"J. Appl. Crystallogr."},{"key":"2233_CR68","first-page":"128","volume":"80","author":"DG Cory","year":"1988","unstructured":"Cory, D. G. & Ritchey, W. M. Suppression of signals from the probe in bloch decay spectra. J. Magn. Reson. 1969 80, 128\u2013132 (1988).","journal-title":"J. Magn. Reson. 1969"},{"key":"2233_CR69","doi-asserted-by":"publisher","first-page":"869","DOI":"10.1107\/S1600576715007487","volume":"48","author":"AA Coelho","year":"2015","unstructured":"Coelho, A. A., Chater, P. A. & Kern, A. Fast synthesis and refinement of the atomic pair distribution function. J. Appl. Crystallogr. 48, 869\u2013875 (2015).","journal-title":"J. Appl. Crystallogr."},{"key":"2233_CR70","doi-asserted-by":"publisher","first-page":"395502","DOI":"10.1088\/0953-8984\/21\/39\/395502","volume":"21","author":"P Giannozzi","year":"2009","unstructured":"Giannozzi, P. et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys. Condens. Matter 21, 395502 (2009).","journal-title":"J. Phys. Condens. Matter"},{"key":"2233_CR71","doi-asserted-by":"publisher","first-page":"081101","DOI":"10.1103\/PhysRevB.82.081101","volume":"82","author":"K Lee","year":"2010","unstructured":"Lee, K., Murray, \u00c9D., Kong, L., Lundqvist, B. I. & Langreth, D. C. Higher-accuracy van der Waals density functional. Phys. Rev. B 82, 081101 (2010).","journal-title":"Phys. Rev. B"},{"key":"2233_CR72","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.89.121103","volume":"89","author":"I Hamada","year":"2014","unstructured":"Hamada, I. van der Waals density functional made accurate. Phys. Rev. B 89, 121103 (2014).","journal-title":"Phys. Rev. B"},{"key":"2233_CR73","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1038\/s41524-018-0127-2","volume":"4","author":"G Prandini","year":"2018","unstructured":"Prandini, G., Marrazzo, A., Castelli, I. E., Mounet, N. & Marzari, N. Precision and efficiency in solid-state pseudopotential calculations. Npj Comput. Mater. 4, 1\u201313 (2018).","journal-title":"Npj Comput. Mater."},{"key":"2233_CR74","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.ssnmr.2011.04.006","volume":"40","author":"T Charpentier","year":"2011","unstructured":"Charpentier, T. The PAW\/GIPAW approach for computing NMR parameters: a new dimension added to NMR study of solids. Solid State Nucl. Magn. Reson. 40, 1\u201320 (2011).","journal-title":"Solid State Nucl. Magn. Reson."},{"key":"2233_CR75","doi-asserted-by":"publisher","first-page":"337","DOI":"10.1016\/j.commatsci.2014.07.043","volume":"95","author":"A Corso","year":"2014","unstructured":"Corso, A. Pseudopotentials periodic table: From H to Pu. Comput. Mater. Sci. 95, 337\u2013350 (2014).","journal-title":"Comput. Mater. Sci."},{"key":"2233_CR76","doi-asserted-by":"publisher","first-page":"9991","DOI":"10.1021\/jp3126895","volume":"117","author":"F Franco","year":"2013","unstructured":"Franco, F., Baricco, M., Chierotti, M. R., Gobetto, R. & Nervi, C. Coupling Solid-State NMR with GIPAW ab Initio Calculations in Metal Hydrides and Borohydrides. J. Phys. Chem. C. 117, 9991\u20139998 (2013).","journal-title":"J. Phys. Chem. C."},{"key":"2233_CR77","doi-asserted-by":"publisher","first-page":"S174","DOI":"10.1002\/mrc.2132","volume":"45","author":"RK Harris","year":"2007","unstructured":"Harris, R. K., Hodgkinson, P., Pickard, C. J., Yates, J. R. & Zorin, V. Chemical shift computations on a crystallographic basis: some reflections and comments. Magn. Reson. Chem. MRC 45, S174\u2013S186 (2007).","journal-title":"Magn. Reson. Chem. MRC"},{"key":"2233_CR78","doi-asserted-by":"publisher","first-page":"1839","DOI":"10.1021\/cr200106v","volume":"112","author":"MW Lodewyk","year":"2012","unstructured":"Lodewyk, M. W., Siebert, M. R. & Tantillo, D. J. Computational prediction of 1H and 13C chemical shifts: a useful tool for natural product, mechanistic, and synthetic organic chemistry. Chem. Rev. 112, 1839\u20131862 (2012).","journal-title":"Chem. Rev."},{"key":"2233_CR79","doi-asserted-by":"publisher","first-page":"12385","DOI":"10.1021\/acsomega.9b01566","volume":"4","author":"P Gao","year":"2019","unstructured":"Gao, P., Wang, X., Huang, Z. & Yu, H. 11B NMR chemical shift predictions via density functional theory and Gauge-including atomic orbital approach: applications to structural elucidations of boron-containing molecules. ACS Omega 4, 12385\u201312392 (2019).","journal-title":"ACS Omega"}],"container-title":["Communications Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.nature.com\/articles\/s42004-026-02233-x","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s42004-026-02233-x.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s42004-026-02233-x.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T12:02:04Z","timestamp":1791288124000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.nature.com\/articles\/s42004-026-02233-x"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10,6]]},"references-count":79,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2026,12]]}},"alternative-id":["2233"],"URL":"https:\/\/doi.org\/10.1038\/s42004-026-02233-x","relation":{},"ISSN":["2399-3669"],"issn-type":[{"value":"2399-3669","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,10,6]]},"assertion":[{"value":"7 May 2026","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"17 September 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"6 October 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare no competing interests.","order":1,"name":"Ethics","label":"Competing interests","group":{"name":"EthicsHeading","label":"Ethics"}}],"article-number":"314"}}