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

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 ?-electron delocalization than the thia-zole ring. Comparison with other similar benzothia-zole fragments reveals a similar trend.

SUBMITTER: Dobrowolski MA 

PROVIDER: S-EPMC3239078 | biostudies-literature | 2011 Dec

REPOSITORIES: biostudies-literature

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

Dobrowolski Michał A MA   Struga Marta M   Szulczyk Daniel D  

Acta crystallographica. Section E, Structure reports online 20111125 Pt 12

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 delocalizati  ...[more]

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