{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,24]],"date-time":"2026-07-24T22:41:58Z","timestamp":1784932918821,"version":"3.55.0"},"reference-count":0,"publisher":"International Union of Crystallography (IUCr)","issue":"3","license":[{"start":{"date-parts":[[2019,2,12]],"date-time":"2019-02-12T00:00:00Z","timestamp":1549929600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/journals.iucr.org\/services\/copyrightpolicy.html"},{"start":{"date-parts":[[2019,2,12]],"date-time":"2019-02-12T00:00:00Z","timestamp":1549929600000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/journals.iucr.org\/services\/copyrightpolicy.html#TDM"}],"funder":[{"DOI":"10.13039\/501100010198","name":"Ministerio de Econom\u00eda, Industria y Competitividad, Gobierno de Espa\u00f1a","doi-asserted-by":"publisher","award":["CTQ2014-56833-R"],"award-info":[{"award-number":["CTQ2014-56833-R"]}],"id":[{"id":"10.13039\/501100010198","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100010198","name":"Ministerio de Econom\u00eda, Industria y Competitividad, Gobierno de Espa\u00f1a","doi-asserted-by":"publisher","award":["CTQ2015-63997-C2-2-P"],"award-info":[{"award-number":["CTQ2015-63997-C2-2-P"]}],"id":[{"id":"10.13039\/501100010198","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100012818","name":"Comunidad Aut\u00f3noma de Madrid","doi-asserted-by":"crossref","award":["S2013\/ MIT-2841"],"award-info":[{"award-number":["S2013\/ MIT-2841"]}],"id":[{"id":"10.13039\/100012818","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["iucr.org","wiley.com","iucrj.org"],"crossmark-restriction":true},"short-container-title":["Acta Crystallogr C Struct Chem","Acta Crystallogr C","Acta Crystallogr C Cryst Struct Commun","Acta Cryst C","Acta Cryst C Struct Chem","Acta Cryst Sect C","Acta Cryst Sect C Struct Chem","Acta Crystallogr Sect C","Acta Crystallogr Sect C Struct Chem","Acta Crystallogr Sect C Cryst Struct Commun"],"accepted":{"date-parts":[[2019,1,25]]},"published-print":{"date-parts":[[2019,3,1]]},"abstract":"<jats:p>The molecular structure of the anti-aging agent <jats:bold>J147<\/jats:bold> [systematic name: (<jats:italic>E<\/jats:italic>)-<jats:italic>N<\/jats:italic>-(2,4-dimethylphenyl)-2,2,2-trifluoro-<jats:italic>N<\/jats:italic>\u2032-(3-methoxybenzylidene)acetohydrazide], C<jats:sub>18<\/jats:sub>H<jats:sub>17<\/jats:sub>F<jats:sub>3<\/jats:sub>N<jats:sub>2<\/jats:sub>O<jats:sub>2<\/jats:sub>, has been determined at 150\u2005K. The crystal structure corresponds to the minimum-energy conformation in the gas phase calculated by density functional theory (DFT). 15 other conformations have been calculated and compared with the minimum, denoted <jats:bold>1111<\/jats:bold>. NMR spectroscopic data have been obtained and compared with those from Gauge Independent Atomic Orbital (GIAO) calculations. DFT calculations allow the reduction of the 16 possible rotamers to the four most stable (<jats:italic>i.e.<\/jats:italic> \n                  <jats:bold>1111<\/jats:bold>, <jats:bold>1112<\/jats:bold>, <jats:bold>1121<\/jats:bold> and <jats:bold>1222<\/jats:bold>); in addition, the calculated barriers connecting these minima are low enough to permit their interconversion. Comparison of the NMR spectroscopic results, both experimental and calculated, point to the <jats:bold>1121<\/jats:bold> isomer being present in chloroform solution.<\/jats:p>","DOI":"10.1107\/s205322961900144x","type":"journal-article","created":{"date-parts":[[2019,2,12]],"date-time":"2019-02-12T17:39:32Z","timestamp":1549993172000},"page":"271-276","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":3,"title":["The structure of the anti-aging agent J147 used for treating Alzheimer's disease"],"prefix":"10.1107","volume":"75","author":[{"given":"Guy J.","family":"Clarkson","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"M. \u00c1ngeles","family":"Farr\u00e1n","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6634-2677","authenticated-orcid":true,"given":"Rosa M.","family":"Claramunt","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ibon","family":"Alkorta","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jos\u00e9","family":"Elguero","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"329","published-online":{"date-parts":[[2019,2,12]]},"container-title":["Acta Crystallographica Section C Structural Chemistry"],"original-title":[],"link":[{"URL":"http:\/\/journals.iucr.org\/c\/issues\/2019\/03\/00\/yf3163\/yf3163.pdf","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/journals.iucr.org\/c\/issues\/2019\/03\/00\/yf3163\/yf3163.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,1,13]],"date-time":"2025-01-13T10:23:29Z","timestamp":1736763809000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.iucr.org\/paper?S205322961900144X"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,2,12]]},"references-count":0,"journal-issue":{"issue":"3","published-online":{"date-parts":[[2019,3]]}},"alternative-id":["S205322961900144X"],"URL":"https:\/\/doi.org\/10.1107\/s205322961900144x","relation":{"is-supplemented-by":[{"id-type":"doi","id":"10.1107\/S205322961900144X\/yf3163sup1.cif","asserted-by":"subject"},{"id-type":"doi","id":"10.1107\/S205322961900144X\/yf3163Isup2.hkl","asserted-by":"subject"},{"id-type":"doi","id":"10.1107\/S205322961900144X\/yf3163sup3.pdf","asserted-by":"subject"}]},"ISSN":["2053-2296"],"issn-type":[{"value":"2053-2296","type":"electronic"}],"subject":[],"published":{"date-parts":[[2019,2,12]]},"assertion":[{"value":"Acta Crystallographica Section C: Structural Chemistry","order":0,"name":"journal","label":"Publication","explanation":{"URL":"http:\/\/journals.iucr.org\/c"},"group":{"name":"general","label":"General"}},{"value":"research papers","order":1,"name":"content_type","label":"Content type","explanation":{"URL":"https:\/\/journals.iucr.org\/c\/services\/notesforauthors.html"},"group":{"name":"general","label":"General"}},{"value":"Available","URL":"http:\/\/scripts.iucr.org\/cgi-bin\/citedin?yf3163","order":2,"name":"article_metrics","label":"Article metrics","group":{"name":"general","label":"General"}},{"value":"Yes","order":0,"name":"peer_reviewed","label":"Peer reviewed","group":{"name":"peer_review","label":"Peer review"}},{"value":"Single blind","order":1,"name":"review_process","label":"Review process","group":{"name":"peer_review","label":"Peer review"}},{"value":"12 December 2018","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication history"}},{"value":"25 January 2019","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication history"}},{"value":"12 February 2019","order":2,"name":"published_online","label":"Published online","group":{"name":"publication_history","label":"Publication history"}},{"value":"This article has supporting information","name":"supplementary_materials","label":"Supplementary materials","explanation":{"URL":"http:\/\/scripts.iucr.org\/cgi-bin\/sendsup?yf3163"}},{"value":"\u00a9 2019 International Union of Crystallography","order":0,"name":"copyright","label":"Copyright","explanation":{"URL":"http:\/\/journals.iucr.org\/services\/copyrightpolicy.html"},"group":{"name":"copyright_and_licensing","label":"Copyright and licencing"}}]}}