2-Methyl-5-[(3-methyl-4-nitrobenzyl)sulfanyl]-1,3,4-thiadiazole

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

doi:10.1107/s1600536810052505

Abstract

The molecule of the title thiadiazole derivative, C11H11N3O2S2, has a butterfly-like structure and the whole molecule is disordered with a site-occupancy ratio of 0.629 (4):0.371 (4). The molecule is disordered in such a way that the 3-methyl-4-nitrophenyl 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-thiadiazole and benzene rings is 70.8 (4)° in the major component and 74.9 (6)° in the minor component. In the crystal, molecules are arranged into screw chains along the c axis. These chains are stacked along the b axis. Weak intermolecular C—H⋯O and C—H⋯π interactions and a short C⋯O contact [3.005 (7) Å] are present.

Highlights

The molecule of the title thiadiazole derivative, C11H11N3O2S2, has a butterfly-like structure and the whole molecule is disordered with a site-occupancy ratio of
The molecule is disordered in such a way that the 3-methyl-4-nitrophenyl units of the major and minor components are approximately related by 180 rotation around the C—N bond axis
The molecule is disordered in such a way that the 3-methyl-4-nitrophenyl unit in the major and minor components is related by 180° rotation

Summary

Structure Reports

Key indicators: single-crystal X-ray study; T = 100 K; mean () = 0.000 Å; disorder in main residue; R factor = 0.031; wR factor = 0.091; data-to-parameter ratio = 11.4. The molecule of the title thiadiazole derivative, C11H11N3O2S2, has a butterfly-like structure and the whole molecule is disordered with a site-occupancy ratio of. The molecule is disordered in such a way that the 3-methyl-4-nitrophenyl units of the major and minor components are approximately related by 180 rotation around the C—N bond axis. 1,3,4-thiadiazole and benzene rings is 70.8 (4) in the major component and 74.9 (6) in the minor component. Molecules are arranged into screw chains along the c axis. These chains are stacked along the b axis. Weak intermolecular C—H O and C—H interactions and a short C O contact [3.005 (7) Å] are present

Bruker APEX DUO CCD areadetector diffractometer

Special details