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(2)-3-(4-氯-3-氟苯基)-1-(3,4-二甲氧基苯基)丙-2-烯-1-酮的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of (2)-3-(4-chloro-3-fluoro-phen-yl)-1-(3,4-di-meth-oxy-phen-yl)prop-2-en-1-one.

作者信息

Çelikesir Sevim Türktekin, Sheshadri S N, Akkurt Mehmet, Chidan Kumar C S, Veeraiah M K

机构信息

Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey.

Department of Chemistry, GSSS Institute of Engineering & Technology for Women, Mysuru 570016, Karnataka, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2019 Jun 4;75(Pt 7):942-945. doi: 10.1107/S2056989019007783. eCollection 2019 Jul 1.

Abstract

The mol-ecular structure of the title compound, CHClFO, consists of a 4-chloro-3-fluoro-phenyl ring and a 3,4-di-meth-oxy-phenyl ring linked a prop-2-en-1-one spacer. The mol-ecule has an configuration about the C=C bond and the carbonyl group is with respect to the C=C bond. The F and H atoms at the positions of the 4-chloro-3-fluoro-phenyl ring are disordered over two orientations, with an occupancy ratio of 0.785 (3):0.215 (3). In the crystal, mol-ecules are linked pairs of C-H⋯O inter-actions with an (14) ring motif, forming inversion dimers. The dimers are linked into a tape structure running along [10] by a C-H⋯π inter-action. The inter-molecular contacts in the crystal were further analysed using Hirshfield surface analysis, which indicates that the most significant contacts are H⋯H (25.0%), followed by C⋯H/H⋯C (20.6%), O⋯H/H⋯O (15.6%), Cl⋯H/H⋯Cl (10.7%), F⋯H/H⋯F (10.4%), F⋯C/C⋯F (7.2%) and C⋯C (3.0%).

摘要

标题化合物CHClFO的分子结构由一个4-氯-3-氟苯基环和一个3,4-二甲氧基苯基环通过一个2-丙烯-1-酮间隔基相连组成。分子中C=C键具有Z构型,羰基相对于C=C键呈反式。4-氯-3-氟苯基环上邻位的F和H原子在两种取向上无序,占有率比为0.785 (3):0.215 (3)。在晶体中,分子通过具有R 2 2 (14)环模式的C-H⋯O相互作用成对相连,形成反演二聚体。这些二聚体通过C-H⋯π相互作用连接成沿[10]方向延伸的带状结构。使用 Hirshfield表面分析对晶体中的分子间接触进行了进一步分析,结果表明最显著的接触是H⋯H(25.0%),其次是C⋯H/H⋯C(20.6%)、O⋯H/H⋯O(15.6%)、Cl⋯H/H⋯Cl(10.7%)、F⋯H/H⋯F(10.4%)、F⋯C/C⋯F(7.2%)和C⋯C(3.0%)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6a83/6659344/1b00a52211bb/e-75-00942-fig1.jpg

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