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3-[(±)-2-(2-溴-4,5-二甲氧基苯基)乙烯基]-5,5-二甲基环己-2-烯-1-酮的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of 3-[()-2-(2-bromo-4,5-di-meth-oxy-phen-yl)ethen-yl]-5,5-di-methyl-cyclo-hex-2-en-1-one.

作者信息

Rajkumar Muruganandham, Rajapandiyan Uthirapathi, Manikandan Haridoss, Rajathi Velusamy, Selvanayagam Sivashanmugam

机构信息

Department of Chemistry Annamalai University, Annamalainagar Chidambaram 608 002 India.

PG & Research Department of Zoology, Government Arts College, C Mutlur, Chidambaram 608 102, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2025 Jul 23;81(Pt 8):723-726. doi: 10.1107/S2056989025006413. eCollection 2025 Aug 1.

Abstract

In the title compound, CHBrO, which represents an isophorone (3,5,5-trimethyl-2-cyclo-hexen-1-one) derivative, the cyclo-hexene ring adopts a twist-boat conformation. An intra-molecular C-H⋯Br hydrogen bond between a methine H atom and the Br substituent at the phenyl ring leads to the stabilization of the mol-ecular conformation. Inter-molecular C-H⋯O hydrogen bonds as well as π-π inter-actions are observed in the crystal. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter-actions contribute most (46.9%) to the crystal packing.

摘要

在标题化合物CHBrO中,它是异佛尔酮(3,5,5-三甲基-2-环己烯-1-酮)衍生物,环己烯环呈扭船构象。次甲基H原子与苯环上的Br取代基之间的分子内C-H⋯Br氢键导致分子构象的稳定。在晶体中观察到分子间C-H⋯O氢键以及π-π相互作用。使用 Hirshfeld 表面分析对分子间相互作用进行了量化和分析,结果表明H⋯H相互作用对晶体堆积的贡献最大(46.9%)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8a2/12326506/e7b37f9e92b2/e-81-00723-fig1.jpg

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