Back to Search
Start Over
6-Bromo-2-methyl-sulfanyl-1,3-benzo-thia-zole.
- 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