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7-(4-氯-亚苄基)-3-[(4-氯-苯氧基)甲基]-6-(4-硝基-噻吩-2-基)-7H-1,2,4-三唑并[3,4-b][1,3,4]噻二嗪

7-(4-Chloro-benzyl-idene)-3-[(4-chloro-phen-oxy)meth-yl]-6-(4-nitro-thio-phen-2-yl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazine.

作者信息

Fun Hoong-Kun, Asik Safra Izuani Jama, Razak Ibrahim Abdul, Kalluraya Balakrishna

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 May 1;67(Pt 5):o1266-7. doi: 10.1107/S1600536811015637. Epub 2011 Apr 29.

Abstract

In the title compound, C(22)H(13)Cl(2)N(5)O(3)S(2), the thia-diazine ring adopts a half-chair conformation. The benzene rings of the chloro-phen-oxy and chloro-benzyl groups and the thio-phene ring form dihedral angles of 35.6 (1), 80.7 (1) and 14.2 (1)°, respectively, with the triazole ring. In the crystal, mol-ecules are connected into sheets parallel to ([Formula: see text]11) by inter-molecular C-H⋯N and C-H⋯Cl hydrogen bonds. In addition, π-π stacking inter-actions are observed between thio-phene and triazole rings, and between inversion-related triazole rings [centroid-centroid distances = 3.5975 (11) and 3.4324 (11) Å].

摘要

在标题化合物C₂₂H₁₃Cl₂N₅O₃S₂中,噻二嗪环呈半椅构象。氯苯氧基和氯苄基的苯环以及噻吩环与三唑环分别形成35.6 (1)、80.7 (1)和14.2 (1)°的二面角。在晶体中,分子通过分子间的C-H⋯N和C-H⋯Cl氢键连接成平行于([化学式:见原文]11)的片层。此外,在噻吩环与三唑环之间以及与反演相关的三唑环之间观察到π-π堆积相互作用[质心-质心距离 = 3.5975 (11)和3.4324 (11) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9577/3089255/4e3ba607b446/e-67-o1266-fig1.jpg

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