Rajkumar Muruganandham, Rajapandiyan Uthirapathi, Manikandan Haridoss, Rajathi Velusamy, Selvanayagam Sivashanmugam
Department of Chemistry Annamalai University, Annamalainagar Chidambaram 608 002 India.
PG & Research Department of Zoology, Government Arts College, C Mutlur, Chidambaram 608 102, India.
Acta Crystallogr E Crystallogr Commun. 2025 Jul 23;81(Pt 8):723-726. doi: 10.1107/S2056989025006413. eCollection 2025 Aug 1.
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.
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%)。