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2-甲基-5-[(3-甲基-4-硝基苄基)硫基]-1,3,4-噻二唑

2-Methyl-5-[(3-methyl-4-nitro-benz-yl)sulfan-yl]-1,3,4-thia-diazole.

作者信息

Fun Hoong-Kun, Chantrapromma Suchada, Chandrakantha B, Isloor Arun M, Shetty Prakash

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 Dec 24;67(Pt 1):o205-6. doi: 10.1107/S1600536810052505.

DOI:10.1107/S1600536810052505
PMID:21522706
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3050181/
Abstract

The mol-ecule of the title thia-diazole derivative, C(11)H(11)N(3)O(2)S(2), has a butterfly-like structure and the whole mol-ecule is disordered with a site-occupancy ratio of 0.629 (4):0.371 (4). The mol-ecule is disordered in such a way that the 3-methyl-4-nitro-phenyl units of the major and minor components are approximately related by 180° rotation around the C-N bond axis. The dihedral angle between the 1,3,4-thia-diazole and benzene rings is 70.8 (4)° in the major component and 74.9 (6)° in the minor component. In the crystal, mol-ecules are arranged into screw chains along the c axis. These chains are stacked along the b axis. Weak inter-molecular C-H⋯O and C-H⋯π inter-actions and a short C⋯O contact [3.005 (7) Å] are present.

摘要

标题噻二唑衍生物C(11)H(11)N(3)O(2)S(2)的分子具有蝴蝶状结构，整个分子无序，占位比为0.629 (4):0.371 (4)。分子无序的方式是，主要和次要组分的3-甲基-4-硝基苯基单元围绕C-N键轴旋转约180°。在主要组分中，1,3,4-噻二唑环与苯环之间的二面角为70.8 (4)°，在次要组分中为74.9 (6)°。在晶体中，分子沿c轴排列成螺旋链。这些链沿b轴堆积。存在弱的分子间C-H⋯O和C-H⋯π相互作用以及短的C⋯O接触[3.005 (7) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ee77/3050181/5cee5753a53e/e-67-0o205-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ee77/3050181/29069f11cb9d/e-67-0o205-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ee77/3050181/5cee5753a53e/e-67-0o205-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ee77/3050181/29069f11cb9d/e-67-0o205-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ee77/3050181/5cee5753a53e/e-67-0o205-fig2.jpg

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