Rao M Uppu, Ogad A Agu, Patrick F Mensah, Guoqiang Li, Frank R Fronczek
{"title":"4 - [(4-Amino-phen-yl) sulfan-yl]苯胺。","authors":"Rao M Uppu, Ogad A Agu, Patrick F Mensah, Guoqiang Li, Frank R Fronczek","doi":"10.1107/S2414314625007953","DOIUrl":null,"url":null,"abstract":"<p><p>The redetermined structure of the title compound, C<sub>12</sub>H<sub>12</sub>N<sub>2</sub>S, was refined from low-temperature (100 K) single-crystal X-ray diffraction data. Although achiral, the compound crystallizes in Sohncke space group <i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub> in a chiral conformation distorted from idealized <i>C</i> <sub>2</sub> symmetry and the dihedral angle between the phenyl groups is 72.01 (7)°. In the extended structure, the NH<sub>2</sub> substituents participate in N-H⋯S, N-H⋯N, and N-H⋯π inter-actions, leading to a three-dimensional hydrogen-bonded array. These results highlight the role of sulfur bridges in tuning packing inter-actions relevant to polymer design.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 9","pages":"x250795"},"PeriodicalIF":0.0000,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12498029/pdf/","citationCount":"0","resultStr":"{\"title\":\"4-[(4-Amino-phen-yl)sulfan-yl]aniline.\",\"authors\":\"Rao M Uppu, Ogad A Agu, Patrick F Mensah, Guoqiang Li, Frank R Fronczek\",\"doi\":\"10.1107/S2414314625007953\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>The redetermined structure of the title compound, C<sub>12</sub>H<sub>12</sub>N<sub>2</sub>S, was refined from low-temperature (100 K) single-crystal X-ray diffraction data. Although achiral, the compound crystallizes in Sohncke space group <i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub> in a chiral conformation distorted from idealized <i>C</i> <sub>2</sub> symmetry and the dihedral angle between the phenyl groups is 72.01 (7)°. In the extended structure, the NH<sub>2</sub> substituents participate in N-H⋯S, N-H⋯N, and N-H⋯π inter-actions, leading to a three-dimensional hydrogen-bonded array. These results highlight the role of sulfur bridges in tuning packing inter-actions relevant to polymer design.</p>\",\"PeriodicalId\":94324,\"journal\":{\"name\":\"IUCrData\",\"volume\":\"10 Pt 9\",\"pages\":\"x250795\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2025-09-16\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12498029/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"IUCrData\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1107/S2414314625007953\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/9/1 0:00:00\",\"PubModel\":\"eCollection\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"IUCrData","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1107/S2414314625007953","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/9/1 0:00:00","PubModel":"eCollection","JCR":"","JCRName":"","Score":null,"Total":0}
The redetermined structure of the title compound, C12H12N2S, was refined from low-temperature (100 K) single-crystal X-ray diffraction data. Although achiral, the compound crystallizes in Sohncke space group P212121 in a chiral conformation distorted from idealized C2 symmetry and the dihedral angle between the phenyl groups is 72.01 (7)°. In the extended structure, the NH2 substituents participate in N-H⋯S, N-H⋯N, and N-H⋯π inter-actions, leading to a three-dimensional hydrogen-bonded array. These results highlight the role of sulfur bridges in tuning packing inter-actions relevant to polymer design.
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