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(E)-3-(2-氯-6-氟苯基)-1-(3-氟-4-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 (E)-3-(2-chloro-6-fluoro-phen-yl)-1-(3-fluoro-4-meth-oxy-phen-yl)prop-2-en-1-one.

作者信息

Hassan Nur Hafiq Hanif, Abdullah Amzar Ahlami, Arshad Suhana, Khalib Nuridayanti Che, Razak Ibrahim Abdul

机构信息

School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.

出版信息

Acta Crystallogr E Crystallogr Commun. 2016 Apr 22;72(Pt 5):716-9. doi: 10.1107/S2056989016006526. eCollection 2016 May 1.

Abstract

In the title chalcone derivative, C16H11ClF2O2, the enone group adopts an E conformation. The dihedral angle between the benzene rings is 0.47 (9)° and an intra-molecular C-H⋯F hydrogen bond closes an S(6) ring. In the crystal, mol-ecules are linked into a three-dimensional network by C-H⋯O hydrogen bonds and aromatic π-π stacking inter-actions are also observed [centroid-centroid separation = 3.5629 (18) Å]. The inter-molecular inter-actions in the crystal structure were qu-anti-fied and analysed using Hirshfeld surface analysis.

摘要

在标题查尔酮衍生物C₁₆H₁₁ClF₂O₂中,烯酮基团呈E构象。苯环之间的二面角为0.47 (9)°,分子内C—H⋯F氢键形成一个S(6)环。在晶体中,分子通过C—H⋯O氢键连接成三维网络,并且还观察到芳香π-π堆积相互作用[质心-质心间距 = 3.5629 (18) Å]。使用 Hirshfeld 表面分析对晶体结构中的分子间相互作用进行了量化和分析。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43b2/4908511/94e625e03913/e-72-00716-fig1.jpg

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