2-[2-(甲硫基)-5-氧代-4,4-二苯基-4,5-二氢-1H-咪唑-1-基]乙酸乙酯(硫苯妥英衍生物)的合成、晶体结构和 Hirshfeld 表面

IF 0.5 Q4 CRYSTALLOGRAPHY
Abderrazzak El Moutaouakil Ala Allah , Benson M. Kariuki , Abdulsalam Alsubari , Ahlam I. Al-Sulami , Basmah H. Allehyani , Wafa O. Alsulami , Joel T. Mague , Youssef Ramli
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引用次数: 0

摘要

标题分子 C20H20N2O3S 中的二氢咪唑环略微变形,三配位氮原子上的孤对参与了环内 π 键合。甲硫基取代基几乎位于五元环的平面内,而酯类取代基则在该平面外旋转。在晶体中,C-H......O 氢键形成反转二聚体,这些二聚体通过额外的 C-H...O 氢键沿 a 轴和 c 轴方向连接,形成平行于 ac 平面的层。Hirshfeld 表面的主要成分是 C...H/H...C、O...H/H...O 和 S...H/H...S 接触,分别占 20.5%、14.7% 和 4.9%。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Synthesis, crystal structure and Hirshfeld surface of ethyl 2-[2-(methyl­sulfan­yl)-5-oxo-4,4-diphenyl-4,5-di­hydro-1H-imidazol-1-yl]acetate (thio­phenytoin derivative)

The di­hydro­imidazole ring in the title mol­ecule is slightly distorted and the lone pair on the tri-coordinate nitro­gen atom is involved in intra-ring π bonding. In the crystal, C—H⋯O hydrogen bonds form inversion dimers, which are connected along the a- and c-axis directions by additional C—H⋯O hydrogen bonds, forming layers parallel to the ac plane.

The di­hydro­imidazole ring in the title mol­ecule, C20H20N2O3S, is slightly distorted and the lone pair on the tri-coordinate nitro­gen atom is involved in intra-ring π bonding. The methyl­sulfanyl substituent lies nearly in the plane of the five-membered ring while the ester substituent is rotated well out of that plane. In the crystal, C—H⋯O hydrogen bonds form inversion dimers, which are connected along the a- and c-axis directions by additional C—H⋯O hydrogen bonds, forming layers parallel to the ac plane. The major contributors to the Hirshfeld surface are C⋯H/H⋯C, O⋯H/H⋯O and S⋯H/H⋯S contacts at 20.5%, 14.7% and 4.9%, respectively.

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来源期刊
CiteScore
1.90
自引率
0.00%
发文量
351
审稿时长
3 weeks
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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