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6-Bromo-2-methyl-sulfanyl-1,3-benzo-thia-zole.

Authors :
Dobrowolski MA
Struga M
Szulczyk D
Source :
Acta crystallographica. Section E, Structure reports online [Acta Crystallogr Sect E Struct Rep Online] 2011 Dec 01; Vol. 67 (Pt 12), pp. o3446-7. Date of Electronic Publication: 2011 Nov 25.
Publication Year :
2011

Abstract

The title mol-ecule, C(8)H(6)BrNS(2), is almost planar with a dihedral angle of 0.9 (1)° between the benzene and thia-zole rings. The values of the geometry-based index of aromaticity (HOMA) and the nucleus-independent chemical shift (NICS) for the two cyclic fragments of the title mol-ecule are 0.95 and -9.61, respectively, for the benzene ring, and 0.69 and -7.71, respectively, for the thia-zole ring. They show that the benzene ring exhibits substanti-ally higher cyclic π-electron delocalization than the thia-zole ring. Comparison with other similar benzothia-zole fragments reveals a similar trend.

Details

Language :
English
ISSN :
1600-5368
Volume :
67
Issue :
Pt 12
Database :
MEDLINE
Journal :
Acta crystallographica. Section E, Structure reports online
Publication Type :
Academic Journal
Accession number :
22199926
Full Text :
https://doi.org/10.1107/S160053681105015X