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2-{[7-乙酰基-8-(4-氯苯基)-4-氰基-6-羟基-1,6-二甲基-5,6,7,8-四氢异喹啉-3-基]硫烷基}-(4-氯苯基)乙酰胺的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-8-(4-chloro-phen-yl)-4-cyano-6-hy-droxy-1,6-dimethyl-5,6,7,8-tetra-hydro-isoquinolin-3-yl]sulfan-yl}--(4-chloro-phen-yl)acetamide.

作者信息

Akkurt Mehmet, Marae Islam S, Mague Joel T, Mohamed Shaaban K, Bakhite Etify A, Al-Waleedy Safiyyah A H

机构信息

Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey.

Chemistry Department, Faculty of Science, Assiut University, 71516 Assiut, Egypt.

出版信息

Acta Crystallogr E Crystallogr Commun. 2021 Apr 13;77(Pt 5):527-531. doi: 10.1107/S2056989021003674. eCollection 2021 May 1.

Abstract

In the title mol-ecule, CHClNOS, the heterocyclic portion of the tetra-hydro-iso-quinoline unit is planar while the cyclo-hexene ring adopts a twist-boat conformation. The two 4-chloro-phenyl groups extend away from one side of this unit while the hydroxyl and acetyl groups extend away from the opposite side and form an intra-molecular O-H⋯O hydrogen bond. The crystal packing consists of layers parallel to the plane. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (37.3%), Cl⋯H/H⋯Cl (17.6%), O⋯H/H⋯O (11.1%), C⋯H/H⋯C (10.9%) and N⋯H/H⋯N (9.7%) inter-actions.

摘要

在标题分子CHClNOS中,四氢异喹啉单元的杂环部分是平面的,而环己烯环呈扭船构象。两个4-氯苯基从该单元的一侧伸出,而羟基和乙酰基从相反侧伸出并形成分子内O-H⋯O氢键。晶体堆积由平行于 平面的层组成。对晶体结构的 Hirshfeld 表面分析表明,对晶体堆积最重要的贡献来自H⋯H(37.3%)、Cl⋯H/H⋯Cl(17.6%)、O⋯H/H⋯O(11.1%)、C⋯H/H⋯C(10.9%)和N⋯H/H⋯N(9.7%)相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3d80/8100273/559643318df4/e-77-00527-fig3.jpg

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