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However, currently structural information obtained from solid-state NMR is usually included only after a set of candidate crystal structures has already been independently generated, starting from a set of single-molecule conformations. Here, we show with the case of ampicillin that this can lead to failure of structure determination. We propose a crystal structure determination method that includes experimental constraints during conformer selection. In order to overcome the problem that experimental measurements on the crystalline samples are not obviously translatable to restrict the single-molecule conformational space, we propose constraints based on the analysis of absent cross-peaks in solid-state NMR correlation experiments. We show that these absences provide unambiguous structural constraints on both the crystal structure and the gas-phase conformations, and therefore can be used for unambiguous selection. The approach is parametrized on the crystal structure determination of flutamide, flufenamic acid, and cocaine, where we reduce the computational cost by around 50%. Most importantly, the method is then shown to correctly determine the crystal structure of ampicillin, which would have failed using current methods because it adopts a high-energy conformer in its crystal structure. The average positional RMSE on the NMR powder structure is \u27e8rav\u27e9 = 0.176 \u00c5, which corresponds to an average equivalent displacement parameter Ueq = 0.0103 \u00c52.<\/jats:p>","DOI":"10.1021\/jacs.9b03908","type":"journal-article","created":{"date-parts":[[2019,5,30]],"date-time":"2019-05-30T12:31:38Z","timestamp":1559219498000},"page":"16624-16634","source":"Crossref","is-referenced-by-count":63,"title":["Rapid Structure Determination of Molecular Solids\nUsing Chemical Shifts Directed by Unambiguous Prior Constraints"],"prefix":"10.1021","volume":"141","author":[{"given":"Albert","family":"Hofstetter","sequence":"first","affiliation":[{"name":"E\u0301cole Polytechnique Fe\u0301de\u0301rale de Lausanne (EPFL) , , ,","place":["Lausanne, Switzerland, 1015"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Martins","family":"Balodis","sequence":"additional","affiliation":[{"name":"E\u0301cole Polytechnique Fe\u0301de\u0301rale de Lausanne (EPFL) , , ,","place":["Lausanne, Switzerland, 1015"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Federico M.","family":"Paruzzo","sequence":"additional","affiliation":[{"name":"E\u0301cole Polytechnique Fe\u0301de\u0301rale de Lausanne (EPFL) , , ,","place":["Lausanne, Switzerland, 1015"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Cory M.","family":"Widdifield","sequence":"additional","affiliation":[{"name":"Oakland University , , 146 Library Drive , , ,","place":["Rochester, Michigan, United States, 48309-4479"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gabriele","family":"Stevanato","sequence":"additional","affiliation":[{"name":"E\u0301cole Polytechnique Fe\u0301de\u0301rale de Lausanne (EPFL) , , ,","place":["Lausanne, Switzerland, 1015"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Arthur C.","family":"Pinon","sequence":"additional","affiliation":[{"name":"E\u0301cole Polytechnique Fe\u0301de\u0301rale de Lausanne (EPFL) , , ,","place":["Lausanne, Switzerland, 1015"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Peter J.","family":"Bygrave","sequence":"additional","affiliation":[{"name":"University of Southampton , , , ,","place":["Highfield, Southampton, United Kingdom, SO17 1BJ"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8396-2771","authenticated-orcid":true,"given":"Graeme M.","family":"Day","sequence":"additional","affiliation":[{"name":"University of Southampton , , , ,","place":["Highfield, Southampton, United Kingdom, SO17 1BJ"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1360-2572","authenticated-orcid":true,"given":"Lyndon","family":"Emsley","sequence":"additional","affiliation":[{"name":"E\u0301cole Polytechnique Fe\u0301de\u0301rale de Lausanne (EPFL) , , ,","place":["Lausanne, Switzerland, 1015"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2019,5,22]]},"reference":[{"issue":"2","key":"2026090217432094800_cit1","doi-asserted-by":"publisher","first-page":"171","DOI":"10.1107\/S2052520616003954","article-title":"The Cambridge Structural\nDatabase","volume":"72","author":"Groom","year":"2016","journal-title":"Acta Crystallogr., Sect. 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