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3-乙基-2-(甲硫基)-5,5-二苯基-3-咪唑-4(5)-酮(硫代苯妥英类似物)的合成、晶体结构及 Hirshfeld 表面分析

Synthesis, crystal structure and Hirshfeld surface analysis of 3-ethyl-2-(methyl-sulfan-yl)-5,5-diphenyl-3-imidazol-4(5)-one (Thio-phenytoin analogue).

作者信息

El Moutaouakil Ala Allah Abderrazzak, Massera Chiara, Guerrab Walid, Alsubari Abdulsalam, Mague Joel T, Ramli Youssef

机构信息

Laboratory of Medicinal Chemistry Drug Sciences Research Center Faculty of Medicine and Pharmacy Mohammed V University in Rabat Morocco.

Dipartimento di Scienze Chimiche, della Vita e della Sostenibilità Ambientale, Università di Parma, Parco Area delle Scienze 17/A 43124 Parma, Italy.

出版信息

Acta Crystallogr E Crystallogr Commun. 2025 Aug 5;81(Pt 9):801-805. doi: 10.1107/S205698902500698X. eCollection 2025 Sep 1.

Abstract

In the title mol-ecule, 3-ethyl-2-(methyl-sulfan-yl)-5,5-diphenyl-3-imidazol-4(5)-one, CHNOS, the two substituent phenyl rings are inclined of 59.50 (7) and 83.53 (8)° with respect to the plane of the five-membered ring. The -methyl group lies in this plane while the ethyl group is nearly perpendicular to it. In the crystal, weak C-H⋯O hydrogen bonds form inversion dimers, which pack conventional van der Waals contacts. A Hirshfeld surface analysis was performed, showing the predominance of H⋯H and C⋯H/H⋯C contacts.

摘要

在标题分子3-乙基-2-(甲基硫烷基)-5,5-二苯基-3-咪唑-4(5)-酮(CHNOS)中,两个取代苯环相对于五元环平面的倾斜角度分别为59.50 (7)°和83.53 (8)°。甲基位于该平面内,而乙基几乎与之垂直。在晶体中,弱的C—H⋯O氢键形成了反演二聚体,这些二聚体通过常规的范德华接触堆积。进行了 Hirshfeld 表面分析,结果表明H⋯H和C⋯H/H⋯C接触占主导。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/04d0/12412691/7d79499a8877/e-81-00801-fig1.jpg

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