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

ABSTRACT: In the title compound, C₁₈H₂₁BrO₃, 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.

SUBMITTER: Rajkumar M 

PROVIDER: S-EPMC12326506 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature