Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 12 (December 2013)

organic compounds

Acta Cryst. (2013). E69, o1821    [ doi:10.1107/S1600536813031334 ]


H. Würfel, H. Görls, D. Weiss and R. Beckert

Abstract: The title compound, C12H9BrN2OS2, was obtained by reacting 6-bromo­benzo[d]thia­zole-2-carbo­nitrile in iso-propanol with ethyl 2-mercapto-2-methyl­propano­ate at reflux temperature for several hours. The resulting di­methyl­oxyluciferin derivative shows partial double-bond character of the carbon-carbon bond between the two heterocyclic moieties [C-C = 1.461 (3) Å]. This double bond restricts rotation around this C-C axis, therefore leading to an almost planar mol­ecular structure [N-C-C-S torsion angle = 9.7 (3)°]. The five-membered thiazoline ring is not completely planar as a result of the bulky S atom [C-S-C-C torsion angle = 5.17 (12)°].

CCDC reference: 972176

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