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3-(溴甲基)-2-[1,2-二溴-2-(6-硝基苯并[1,3]二氧杂环戊烯-5-基)乙基]-1-(苯基磺酰基)-1-吲哚氯仿0.585溶剂合物的晶体结构和 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of 3-(bromo-meth-yl)-2-[1,2-di-bromo-2-(6-nitro-benzo[][1,3]dioxol-5-yl)eth-yl]-1-(phenyl-sulfon-yl)-1-indole chloro-form 0.585-solvate.

作者信息

Achyuta Nagaraj, Kanagasabai Somarathinam, Vinayagam Pavunkumar, Mohanakrishnan Arasambattu K, Gautham Namasivayam, Gunasekaran Krishnasamy

机构信息

CAS in Crystallography and Biophysics, University of Madras, Chennai, India.

Department of Organic Chemistry, University of Madras, Chennai, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2023 Aug 17;79(Pt 9):813-816. doi: 10.1107/S2056989023007120. eCollection 2023 Sep 1.

Abstract

The title indole derivative, CHBrNOS, crystallizes with a partial occupancy [0.585 (4)] CHCl solvent mol-ecule. The dihedral angles between the indole ring system and pendant nitro-benzodioxolane rings system and phenyl-sulfonyl ring are 4.81 (14) and 72.24 (19)°, respectively. In the crystal, the indole mol-ecules are linked to each other and to the chloro-form mol-ecule by weak C-H⋯O, C-H⋯Cl, C-H⋯π, C-Br⋯π and C-Cl⋯π and aromatic π-π stacking inter-actions. A Hirshfeld surface analysis was carried out and the inter-molecular contacts with the most significant contributions are H⋯O/O⋯H (24.3%), H⋯H (18.4%), Br⋯H/H⋯Br (16.8%) and C⋯H/H⋯C (8.4%).

摘要

标题吲哚衍生物CHBrNOS与一个占据率为[0.585 (4)]的CHCl溶剂分子一起结晶。吲哚环系统与悬挂的硝基苯并二氧戊环系统以及苯磺酰环之间的二面角分别为4.81 (14)°和72.24 (19)°。在晶体中,吲哚分子通过弱的C-H⋯O、C-H⋯Cl、C-H⋯π、C-Br⋯π和C-Cl⋯π相互连接,并与氯仿分子以及通过芳香π-π堆积相互作用连接。进行了 Hirshfeld 表面分析,贡献最大的分子间接触是H⋯O/O⋯H (24.3%)、H⋯H (18.4%)、Br⋯H/H⋯Br (16.8%) 和C⋯H/H⋯C (8.4%)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a30/10483562/f2b73f042fea/e-79-00813-fig1.jpg

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