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查尔酮衍生物(2)-3-[4-(二苯基氨基)苯基]-1-[4-(丙-1-炔-2-基氧基)苯基]丙-2-烯-1-酮的晶体结构和 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of the chalcone derivative (2)-3-[4-(di-phenyl-amino)phen-yl]-1-[4-(prop-1-yn-2-yl-oxy)phen-yl]prop-2-en-1-one.

作者信息

Madhan Sundarasamy, NizamMohideen M, Viswanathan Vijayan, Velmurugan Devadasan

机构信息

Department of Physics The New College Chennai 600 014 University of Madras,Tamil Nadu India.

Centre of Excellence in Structural Biology and Drug Discovery Department of Biotechnology SRM Institute of Science and Technology, Kattankulathur Campus Chengalpattu Tamil Nadu - 603203 India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2025 Jan 1;81(Pt 1):15-19. doi: 10.1107/S2056989024011721.

Abstract

In the crystal structure of the title chalcone derivative, CHNO, the mol-ecule adopts an s- conformation with respect to the C=O and C=C bonds. The tri-phenyl-amine moiety has a propeller-type shape, with dihedral angles between the mean planes of pairs of phenyl rings of 72.1 (6), 69.7 (1) and 65.6 (6)°. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming chains extending parallel to [010]. In addition, weak C-H⋯π inter-actions consolidate the crystal packing. One of the phenyl rings of the tri-phenyl-amine moiety is disordered over two sets of sites.

摘要

在标题查尔酮衍生物CHNO的晶体结构中,分子相对于C=O和C=C键采取s-构象。三苯胺部分具有螺旋桨型形状,苯环对的平均平面之间的二面角为72.1 (6)、69.7 (1)和65.6 (6)°。在晶体中,分子通过C-H⋯O氢键相连,形成平行于[010]延伸的链。此外,弱C-H⋯π相互作用巩固了晶体堆积。三苯胺部分的一个苯环在两组位置上无序。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2ca7/11701778/f49d563761d0/e-81-00015-fig1.jpg

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