6-Bromo-2-methyl­sulfanyl-1,3-benzo­thia­zole

The title mol­ecule, C(8)H(6)BrNS(2), is almost planar with a dihedral angle of 0.9 (1)° between the benzene and thia­zole 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 mol­ecule are 0.9...

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Detalles Bibliográficos
Autores principales: Dobrowolski, Michał A., Struga, Marta, Szulczyk, Daniel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3239078/
https://www.ncbi.nlm.nih.gov/pubmed/22199926
http://dx.doi.org/10.1107/S160053681105015X
Descripción
Sumario:The title mol­ecule, C(8)H(6)BrNS(2), is almost planar with a dihedral angle of 0.9 (1)° between the benzene and thia­zole 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 mol­ecule are 0.95 and −9.61, respectively, for the benzene ring, and 0.69 and −7.71, respectively, for the thia­zole ring. They show that the benzene ring exhibits substanti­ally higher cyclic π-electron delocalization than the thia­zole ring. Comparison with other similar benzothia­zole fragments reveals a similar trend.

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