2-(4-氯苯基)-4-(二甲氧基甲基)-5-苯基-1,3-噻唑的晶体结构与 Hirshfeld 表面分析
Crystal structure and Hirshfeld surface analysis of 2-(4-chloro-phen-yl)-4-(di-meth-oxy-meth-yl)-5-phenyl-1,3-thia-zole.
作者信息
Guseinov Firudin I, Kobrakov Konstantin I, Shuvalova Elena V, Tuzharov Egor I, Akkurt Mehmet, Yıldırım Sema Öztürk, Bhattarai Ajaya
机构信息
Kosygin State University of Russia, 117997 Moscow, Russian Federation.
N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation.
出版信息
Acta Crystallogr E Crystallogr Commun. 2022 May 27;78(Pt 6):675-678. doi: 10.1107/S2056989022005564. eCollection 2022 Jun 1.
In the title compound, CHClNOS, the thia-zole ring subtends dihedral angles of 13.12 (14) and 43.79 (14) ° with the attached chloro-phenyl and phenyl rings, respectively. In the crystal, C-H⋯π inter-actions link the mol-ecules, forming a three-dimensional network. The roles of the various inter-molecular inter-actions were clarified by Hirshfeld surface analysis, which reveals that the most important contributions to the crystal packing are from H⋯H (39.2%), H⋯C/C⋯H (25.2%), Cl⋯H/H⋯Cl (11.4%) and O⋯H/H⋯O (8.0%) contacts.
在标题化合物CHClNOS中，噻唑环与相连的氯苯环和苯环分别形成的二面角为13.12 (14)°和43.79 (14)°。在晶体中，C—H⋯π相互作用将分子连接起来，形成三维网络。通过 Hirshfeld 表面分析阐明了各种分子间相互作用的作用，结果表明，对晶体堆积贡献最大的是H⋯H（39.2%）、H⋯C/C⋯H（25.2%）、Cl⋯H/H⋯Cl（11.4%）和O⋯H/H⋯O（8.0%）接触。
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