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3-（4-己氧基苯基）-1,2,4-三唑并[3,4-b]苯并噻唑

3-(4-Hexyl-oxyphen-yl)-1,2,4-triazolo[3,4-b]benzo-thia-zole.

作者信息

Schollmeyer Dieter, Detert Heiner

机构信息

University Mainz, Duesbergweg 10-14, 55099 Mainz, Germany.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2014 Feb 5;70(Pt 3):o247. doi: 10.1107/S1600536814002153. eCollection 2014 Mar 1.

DOI:10.1107/S1600536814002153
PMID:24764967
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3998472/
Abstract

The title compound, C20H21N3OS, was prepared by Huisgen reaction of 5-(4-hexyl-oxyphen-yl)tetra-zole and chloro-benzo-thia-zole. The essentially planar benzo-thia-zolotriazole framework [maximum deviation from the mean plane of 0.077 (1) Å for the bridgehead N atom] and the phenyl ring form a dihedral angle of 53.34 (5)°. The hex-yloxy chain adopts a gauche-all-anti conformation. The intra-centroid separation of 3.7258 (8) Å between the triazole and benzene rings is the closest contact between individual mol-ecules in the crystal.

摘要

标题化合物C₂₀H₂₁N₃OS是通过5-(4-己氧基苯基)四唑与氯苯并噻唑的惠斯根反应制备的。基本呈平面的苯并噻唑并三唑骨架[桥头氮原子与平均平面的最大偏差为0.077(1)Å]与苯环形成的二面角为53.34(5)°。己氧基链呈左式-全反式构象。三唑环与苯环之间的质心间距为3.7258(8)Å，这是晶体中单个分子之间最紧密的接触。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ce3e/3998472/294d3d141a4b/e-70-0o247-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ce3e/3998472/294d3d141a4b/e-70-0o247-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ce3e/3998472/294d3d141a4b/e-70-0o247-fig1.jpg

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