3-[(E)-2-（2-溴-4,5-二甲基-氧-苯基）乙烯基]-5,5-二甲基-环己基-2-烯-1- 1的晶体结构和Hirshfeld表面分析。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-08-01 DOI:10.1107/S2056989025006413

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

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引用次数: 0

摘要

在标题化合物C18H21BrO3中，它是一种异佛酮（3,5,5-三甲基-2-环己烯-1- 1）衍生物，环己烯环呈扭船构象。甲基H原子与苯基环上的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的C-H⋯O氢键以及π-π相互作用。分子间相互作用被quantified并使用Hirshfeld表面分析进行分析，揭示了H⋯H相互作用对晶体堆积的贡献最大（46.9%）。

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Crystal structure and Hirshfeld surface analysis of 3-[(E)-2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one

The crystal packing of the title compound, C₁₈H₂₁BrO₃, is consolidated by C—H⋯O hydrogen bonds, which form inversion dimers with R₂²(24) graph-set motifs.

In the title compound, C₁₈H₂₁BrO₃, which represents an isophorone (3,5,5-trimethyl-2-cyclohexen-1-one) derivative, the cyclohexene ring adopts a twist-boat conformation. An intramolecular C—H⋯Br hydrogen bond between a methine H atom and the Br substituent at the phenyl ring leads to the stabilization of the molecular conformation. Intermolecular C—H⋯O hydrogen bonds as well as π–π interactions are observed in the crystal. The intermolecular interactions were quantified and analysed using Hirshfeld surface analysis, revealing that H⋯H interactions contribute most (46.9%) to the crystal packing.

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来源期刊

Acta Crystallographica Section E: Crystallographic Communications Chemistry-Chemistry (all)

CiteScore

1.90

自引率

0.00%

发文量

351

审稿时长

3 weeks

期刊介绍： Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.