A. Temesgen, A. Sapronov, A. S. Kubasov, Alexander S. Novikov, Tuan Anh Le, A. Tskhovrebov
{"title":"Synthesis and crystal structure of the adduct between 2-pyridylselenyl chloride and isobutyronitrile","authors":"A. Temesgen, A. Sapronov, A. S. Kubasov, Alexander S. Novikov, Tuan Anh Le, A. Tskhovrebov","doi":"10.1107/s2056989024000938","DOIUrl":null,"url":null,"abstract":"The reaction between 2-pyridylselenenyl chloride and isobutyronitrile results in the formation of the corresponding cationic pyridinium-fused 1,2,4-selenodiazole, namely, 3-(propan-2-yl)-1,2,4-[1,2,4]selenadiazolo[4,5-a]pyridin-4-ylium chloride, C9H11N2Se+·Cl−, in high yield (89%). The structure of the compound, established by means of single-crystal X-ray analysis at 100 K, has monoclinic (P21/c) symmetry and revealed the presence of bifurcated chalcogen-hydrogen bonding Se...Cl−...H—Cl, and these non-covalent contacts were analysed by DFT calculations followed by a topological analysis of the electron-density distribution (wB97XD/6-311++G** level of theory).","PeriodicalId":504738,"journal":{"name":"Acta Crystallographica Section E Crystallographic Communications","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2024-02-06","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://doi.org/10.1107/s2056989024000938","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
The reaction between 2-pyridylselenenyl chloride and isobutyronitrile results in the formation of the corresponding cationic pyridinium-fused 1,2,4-selenodiazole, namely, 3-(propan-2-yl)-1,2,4-[1,2,4]selenadiazolo[4,5-a]pyridin-4-ylium chloride, C9H11N2Se+·Cl−, in high yield (89%). The structure of the compound, established by means of single-crystal X-ray analysis at 100 K, has monoclinic (P21/c) symmetry and revealed the presence of bifurcated chalcogen-hydrogen bonding Se...Cl−...H—Cl, and these non-covalent contacts were analysed by DFT calculations followed by a topological analysis of the electron-density distribution (wB97XD/6-311++G** level of theory).
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