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

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?? inter-actions and a short C?O contact [3.005?(7)?Å] are present.

SUBMITTER: Fun HK 

PROVIDER: S-EPMC3050181 | biostudies-literature | 2010 Dec

REPOSITORIES: biostudies-literature

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

Fun Hoong-Kun HK   Chantrapromma Suchada S   Chandrakantha B B   Isloor Arun M AM   Shetty Prakash P  

Acta crystallographica. Section E, Structure reports online 20101224 Pt 1

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)° i  ...[more]

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