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(E)-3-[4-(亚苄基氨基)-5-硫亚基-3-(对甲苯基)-4,5-二氢-1H-1,2,4-三唑-1-基]-3-(4-甲氧基苯基)-1-苯基丙烷-1-酮的晶体结构

Crystal structure of (E)-3-[4-(benzyl-idene-amino)-5-sulfanyl-idene-3-(p-tol-yl)-4,5-di-hydro-1H-1,2,4-triazol-1-yl]-3-(4-meth-oxy-phen-yl)-1-phenyl-propan-1-one.

作者信息

Wang Hewen

机构信息

College of Chemical Engineering, Huanggang Normal University, Huanggang 438000, People's Republic of China.

出版信息

Acta Crystallogr E Crystallogr Commun. 2015 Dec 24;71(Pt 12):o1080-1. doi: 10.1107/S2056989015023804. eCollection 2015 Dec 1.

Abstract

The title compound, C32H28N4O2S, crystallizes as a racemate. In the mol-ecule, the bond-angle sum at the C atom of the sulfanyl-idene entity bound to the triazole ring is 360°, with an annular N-C-N bond angle of 102.6 (2)° and two larger N-C-S angles of 127.3 (2) and 130.1 (2)°. The essentially planar 1,2,4-triazole ring (r.m.s. deviation = 0.013 Å) is nearly perpendicular to the phenylpropanone and methoxyphenyl rings , making dihedral angles of 76.9 (2) and 85.2 (2)°, respectively and subtends dihedral angles of 17.6 (2) and 40.3 (2)° with the tolyl and benzylideneamino rings, respectively. There is no π-π stacking between the mol-ecules. The crystal packing is dominated by weak C-H⋯O and C-H⋯N inter-actions, leading to a three-dimensional network structure. An intra-molecular C-H⋯S inter-action also occurs.

摘要

标题化合物C32H28N4O2S以外消旋体形式结晶。在分子中,与三唑环相连的亚磺酰基实体的C原子处的键角总和为360°,环状N-C-N键角为102.6 (2)°,两个较大的N-C-S角为127.3 (2)°和130.1 (2)°。基本平面的1,2,4-三唑环(均方根偏差 = 0.013 Å)几乎垂直于苯丙酮和甲氧基苯环,二面角分别为76.9 (2)°和85.2 (2)°,与甲苯基和亚苄基氨基环的二面角分别为17.6 (2)°和40.3 (2)°。分子间不存在π-π堆积。晶体堆积主要由弱的C-H⋯O和C-H⋯N相互作用主导,形成三维网络结构。还存在分子内C-H⋯S相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/841b/4719989/6e50402844d9/e-71-o1080-fig1.jpg

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