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(2,5)-3-(2-甲氧基苯基)-2-[(2-甲氧基苯基)亚氨基]-5-(4-硝基亚苄基)噻唑烷-4-酮的晶体和分子结构

Crystal and mol-ecular structure of (2,5)-3-(2-meth-oxy-phen-yl)-2-[(2-meth-oxy-phen-yl)imino]-5-(4-nitro-benzyl-idene)thia-zolidin-4-one.

作者信息

Djafri Ahmed, Chouaih Abdelkader, Daran Jean-Claude, Djafri Ayada, Hamzaoui Fodil

机构信息

Laboratory of Technology and Solid Properties (LTPS), Abdelhamid Ibn Badis University, BP 227 Mostaganem 27000, Algeria.

Centre de Recherche Scientifique et Technique en Analyses Physico-chimiques (CRAPC), BP 384-Bou-Ismail-RP 42004, Tipaza, Algeria.

出版信息

Acta Crystallogr E Crystallogr Commun. 2017 Mar 14;73(Pt 4):511-514. doi: 10.1107/S2056989017003218. eCollection 2017 Apr 1.

Abstract

In the title compound, CHNOS, the thia-zole ring (r.m.s. deviation = 0.012 Å) displays a planar geometry and is surrounded by three fragments, two meth-oxy-phenyl and one nitro-phenyl. The thia-zole ring is almost in the same plane as the nitro-phenyl ring, making a dihedral angle of 20.92 (6)°. The two meth-oxy-phenyl groups are perpendicular to the thia-zole ring [dihedral angles of 79.29 (6) and 71.31 (7)° and make a dihedral angle of 68.59 (7)°. The mol-ecule exists in an , conformation with respect to the C=N imine bond. In the crystal, a series of C-H⋯N, C-H⋯O and C-H⋯S hydrogen bonds, augmented by several π-π(ring) inter-actions, produce a three-dimensional architecture of mol-ecules stacked along the -axis direction. The experimentally derived structure is compered with that calculated theoretically using DFT(B3YLP) methods.

摘要

在标题化合物CHNOS中,噻唑环(均方根偏差 = 0.012 Å)呈现平面几何形状,被三个片段包围,两个甲氧基苯基和一个硝基苯基。噻唑环与硝基苯环几乎处于同一平面,二面角为20.92 (6)°。两个甲氧基苯基与噻唑环垂直[二面角分别为79.29 (6)°和71.31 (7)°,二者之间的二面角为68.59 (7)°]。分子相对于C=N亚胺键呈反式构象。在晶体中,一系列C—H⋯N、C—H⋯O和C—H⋯S氢键,再加上若干π-π(环)相互作用,形成了沿c轴方向堆积的分子三维结构。将实验得到结构与使用DFT(B3YLP)方法理论计算得到的结构进行了比较。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e32/5382610/6edab5769991/e-73-00511-fig1.jpg

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