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

Fun, Hoong-Kun and Chantrapromma, Suchada and Chandrakantha , B and Isloor, Arun M and Shetty, Prakash (2011) 2-Methyl-5-[(3-methyl-4-nitrobenzyl)-sulfanyl]-1,3,4-thiadiazole. Acta Crystallographica Section E, 67 (1). pp. 205-206. ISSN 1600-5368

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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... interactions and a short C...O contact [3.005 (7) A ° ] are present.

Item Type: Article
Additional Information: © International Union of Crystallography
Uncontrolled Keywords: single-crystal X-ray study; T = 100 K; mean () = 0.000 A° ; disorder in main residue; R factor = 0.031; wR factor = 0.091; data-to-parameter ratio = 11.4.
Subjects: Engineering > MIT Manipal > Chemistry
Engineering > MIT Manipal > Printing and Media
Depositing User: MIT Library
Date Deposited: 10 Jan 2012 10:36
Last Modified: 10 Jan 2012 10:36
URI: http://eprints.manipal.edu/id/eprint/2038

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