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2-(3,5-二甲氧基苯基)乙酸二苯甲酯和2-(3,4,5-三甲氧基苯基)乙酸二苯甲酯的晶体结构及 Hirshfeld 表面分析

Crystal structures and Hirshfeld surface analyses of di-phenyl-methyl 2-(3,5-di-meth-oxy-phen-yl)acetate and di-phenyl-methyl 2-(3,4,5-tri-meth-oxy-phen-yl)acetate.

作者信息

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

机构信息

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

PG & Research Department of Physics, Government Arts College, Melur 625 106, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2025 Jun 12;81(Pt 7):618-622. doi: 10.1107/S2056989025004943. eCollection 2025 Jul 1.

Abstract

The title compounds, CHO, (I), and CHO, (II), differ in the presence of a meth-oxy group instead of a hydrogen atom between two meth-oxy groups attached to the phenyl ring of the phenyl acetate moiety, which affects not only the symmetry and number of formula units [triclinic, 1, = 2 for (I); monoclinic, 2/, = 4 for (II)], but also the mol-ecular conformations. An overlay of the two mol-ecular structures reveals a large root-mean-square-deviation of 2.4 Å. Intra and inter-molecular C-H⋯O hydrogen bonds are responsible for the consolidation of the mol-ecular conformations and the crystal packing of both structures. Their inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter-actions contribute most to the crystal packing.

摘要

标题化合物CHO(I)和CHO(II)的区别在于,在乙酸苯酯部分连接到苯环的两个甲氧基之间,一个甲氧基取代了一个氢原子,这不仅影响了晶胞参数的对称性和数量[(I)为三斜晶系,1,Z = 2;(II)为单斜晶系,2/,Z = 4],还影响了分子构象。两种分子结构的叠加显示出2.4 Å的大均方根偏差。分子内和分子间的C—H⋯O氢键负责两种结构的分子构象巩固和晶体堆积。使用 Hirshfeld 表面分析对它们的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。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/211d/12230619/afdf32789ed2/e-81-00618-fig1.jpg

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