1-(4-氯苯基)-5-{4-[(2-甲基苯基)甲氧基]苯基}- 1h -吡唑的晶体结构和Hirshfeld表面分析

IF 0.1 Q4 CRYSTALLOGRAPHY
A. Aydın, M. Akkurt, Sümeyye Turanlı, E. Banoglu, N. Ozcelik
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引用次数: 1

摘要

本研究的目的是探索1-(4-氯苯基)-5-{4-[(2-甲基苯基)甲氧基]苯基}-1 H -吡唑的晶体结构并进行Hirshfeld表面分析。在标题化合物c23h19cln2o中,4-氯苯基、2-甲基苯基和苯环相对于吡唑环的定向二面角分别为71.22(10)°、31.82(9)°和59.76(9)°。分子对通过分子间C-H···O氢与r22(8)环基序连接,形成平行于(100)的薄片。此外,C-H···π相互作用也有助于稳定分子堆积。Hirshfeld表面分析证实并量化了超分子相互作用,结果表明,H··H(42.5%)、H··C/C··H(35%)和H··Cl/Cl··H(12%)相互作用对晶体堆积的影响最大。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Crystal Structure and Hirshfeld Surface Analysis of 1-(4-Chlorophenyl)-5-{4-[(2-methylphenyl)methoxy]phenyl}-1H-Pyrazole
The aim of the study is to explore the crystal structure and performe Hirshfeld surface analysis of 1-(4-chlorophenyl)-5-{4-[(2-methylphenyl)methoxy]phenyl}-1 H -pyrazole. In the title compound, C 23 H 19 ClN 2 O, the 4-chlorophenyl, 2-methylphenyl and benzene rings are oriented with dihedral angles of 71.22(10), 31.82(9) and 59.76(9) ° , respectively, with respect to the pyrazole ring. Pairs of molecules are linked by intermolecular C–H···O hydrogen contacts with R 2 2 (8) ring motifs forming sheets lying parallel to (100). Furthermore C–H··· π interactions also contribute to stabilizing the molecular packing. A Hirshfeld surface analysis has been used to confirm and quantify the supramolecular interactions which indicate that the most important contributions for the crystal packing are from H···H (42.5%) and H···C/C···H (35%) and H···Cl/Cl···H (12%) interactions.
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来源期刊
CiteScore
0.60
自引率
50.00%
发文量
17
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