Firudin I. Guseinov , Sevim Türktekin Çelikesir , Mehmet Akkurt , Viacheslav O. Ovsyannikov , Bogdan I. Ugrak , Oksana M. Lavrova , Aida I. Samigullina , Ajaya Bhattarai , B. Therrien (Editor)
{"title":"(3Z)-4-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-3-bromo-1,1,1-trifluorobut-3-en-2-one 的合成、晶体结构和 Hirshfeld 表面分析","authors":"Firudin I. Guseinov , Sevim Türktekin Çelikesir , Mehmet Akkurt , Viacheslav O. Ovsyannikov , Bogdan I. Ugrak , Oksana M. Lavrova , Aida I. Samigullina , Ajaya Bhattarai , B. Therrien (Editor)","doi":"10.1107/S2056989024004080","DOIUrl":null,"url":null,"abstract":"<div><p>In the crystal, molecular pairs are connected by N—H⋯N hydrogen bonds, forming dimers with an <figure><img></figure> (8) motif. The dimers are linked into layers parallel to the (10 <figure><img></figure> ) plane by N—H⋯O hydrogen bonds. In addition, C—O⋯π and C—Br⋯π interactions connect the molecules, forming a three-dimensional network.</p></div><div><p>In the title compound, C<sub>6</sub>H<sub>4</sub>BrF<sub>3</sub>N<sub>4</sub>O<sub>2</sub>, the oxadiazole ring is essentially planar with a maximum deviation of 0.003 (2) Å. In the crystal, molecular pairs are connected by N—H⋯N hydrogen bonds, forming dimers with an <em>R</em> <sup>2</sup> <sub>2</sub>(8) motif. The dimers are linked into layers parallel to the (10 <figure><img></figure> ) plane by N—H⋯O hydrogen bonds. In addition, C—O⋯π and C—Br⋯π interactions connect the molecules, forming a three-dimensional network. The F atoms of the trifluoromethyl group are disordered over two sites in a 0.515 (6): 0.485 (6) ratio. The intermolecular interactions in the crystal structure were investigated and quantified using Hirshfeld surface analysis.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 6","pages":"Pages 582-585"},"PeriodicalIF":0.5000,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Synthesis, crystal structure and Hirshfeld surface analysis of (3Z)-4-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-3-bromo-1,1,1-trifluorobut-3-en-2-one\",\"authors\":\"Firudin I. Guseinov , Sevim Türktekin Çelikesir , Mehmet Akkurt , Viacheslav O. Ovsyannikov , Bogdan I. Ugrak , Oksana M. Lavrova , Aida I. Samigullina , Ajaya Bhattarai , B. Therrien (Editor)\",\"doi\":\"10.1107/S2056989024004080\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In the crystal, molecular pairs are connected by N—H⋯N hydrogen bonds, forming dimers with an <figure><img></figure> (8) motif. The dimers are linked into layers parallel to the (10 <figure><img></figure> ) plane by N—H⋯O hydrogen bonds. In addition, C—O⋯π and C—Br⋯π interactions connect the molecules, forming a three-dimensional network.</p></div><div><p>In the title compound, C<sub>6</sub>H<sub>4</sub>BrF<sub>3</sub>N<sub>4</sub>O<sub>2</sub>, the oxadiazole ring is essentially planar with a maximum deviation of 0.003 (2) Å. In the crystal, molecular pairs are connected by N—H⋯N hydrogen bonds, forming dimers with an <em>R</em> <sup>2</sup> <sub>2</sub>(8) motif. The dimers are linked into layers parallel to the (10 <figure><img></figure> ) plane by N—H⋯O hydrogen bonds. In addition, C—O⋯π and C—Br⋯π interactions connect the molecules, forming a three-dimensional network. The F atoms of the trifluoromethyl group are disordered over two sites in a 0.515 (6): 0.485 (6) ratio. The intermolecular interactions in the crystal structure were investigated and quantified using Hirshfeld surface analysis.</p></div>\",\"PeriodicalId\":7367,\"journal\":{\"name\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"volume\":\"80 6\",\"pages\":\"Pages 582-585\"},\"PeriodicalIF\":0.5000,\"publicationDate\":\"2024-05-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/org/science/article/pii/S2056989024001130\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section E: Crystallographic Communications","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S2056989024001130","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
Synthesis, crystal structure and Hirshfeld surface analysis of (3Z)-4-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-3-bromo-1,1,1-trifluorobut-3-en-2-one
In the crystal, molecular pairs are connected by N—H⋯N hydrogen bonds, forming dimers with an (8) motif. The dimers are linked into layers parallel to the (10 ) plane by N—H⋯O hydrogen bonds. In addition, C—O⋯π and C—Br⋯π interactions connect the molecules, forming a three-dimensional network.
In the title compound, C6H4BrF3N4O2, the oxadiazole ring is essentially planar with a maximum deviation of 0.003 (2) Å. In the crystal, molecular pairs are connected by N—H⋯N hydrogen bonds, forming dimers with an R22(8) motif. The dimers are linked into layers parallel to the (10 ) plane by N—H⋯O hydrogen bonds. In addition, C—O⋯π and C—Br⋯π interactions connect the molecules, forming a three-dimensional network. The F atoms of the trifluoromethyl group are disordered over two sites in a 0.515 (6): 0.485 (6) ratio. The intermolecular interactions in the crystal structure were investigated and quantified using Hirshfeld surface analysis.
期刊介绍：
Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.
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