二苯基甲基2-（3,5-二甲基-氧-苯基）乙酸酯和二苯基甲基2-（3,4,5-三甲基-氧-苯基）乙酸酯的晶体结构和Hirshfeld表面分析。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-07-01 DOI:10.1107/S2056989025004943

Manivel Kavitha , Chandiran Jayakodi , Ganesan Meenambigai , Sekar Janarthanan , Srinivasan Pazhamalai , Sivashanmugam Selvanayagam

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引用次数: 0

摘要

标题化合物C23H22O4 (I)和C24H24O5 （II）的不同之处在于，连接在乙酸苯部分苯基环上的两个甲氧基之间存在一个甲氧基而不是氢原子，这不仅影响了公式单元的对称性和数量[三斜，P1, (I)的Z = 2；单斜，P21/n, Z = 4对于（II）]，但也分子构象。两种分子结构的叠加显示，均方根偏差很大，为2.4 Å。分子内和分子间的C-H⋯O氢键负责分子构象的巩固和两种结构的晶体堆积。它们的分子间相互作用被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。

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Crystal structures and Hirshfeld surface analyses of diphenylmethyl 2-(3,5-dimethoxyphenyl)acetate and diphenylmethyl 2-(3,4,5-trimethoxyphenyl)acetate

The title compounds, C₂₃H₂₂O₄, (I), and C₂₄H₂₄O₅, (II), differ in the presence of a methoxy atom instead of a hydrogen atom between two methoxy groups at the phenyl ring, which greatly affects the molecular conformations and the symmetries of the crystals.

The title compounds, C₂₃H₂₂O₄, (I), and C₂₄H₂₄O₅, (II), differ in the presence of a methoxy group instead of a hydrogen atom between two methoxy groups attached to the phenyl ring of the phenyl acetate moiety, which affects not only the symmetry and number of formula units [triclinic, P1, Z = 2 for (I); monoclinic, P2₁/n, Z = 4 for (II)], but also the molecular conformations. An overlay of the two molecular structures reveals a large root-mean-square-deviation of 2.4 Å. Intra and intermolecular C—H⋯O hydrogen bonds are responsible for the consolidation of the molecular conformations and the crystal packing of both structures. Their intermolecular interactions were quantified and analysed using Hirshfeld surface analysis, revealing that H⋯H interactions contribute most 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.