2-(1,2-Dihydro-2-oxopyridin-3-yl)-1,3-benzothiazol-3-ium bromide monohydrate

2-(1,2-Dihydro-2-oxopyridin-3-yl)-1,3-benzothiazol-3-ium bromide monohydrate

The title hydrated molecular salt, C12H9N2OS+·Br−·H2O, the aza-substituted six-membered ring is present as its keto tautomer instead of its aromatic tautomer. The dihedral angle between the fused ring system and the pyridinone ring in the cation is 6.91&am...

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Bibliographic Details
Main Authors: Kim Potgieter, Thomas Gerber, Richard Betz
Format: Article
Language:English
Published: International Union of Crystallography 2011-07-01
Series:Acta Crystallographica Section E
Online Access:http://scripts.iucr.org/cgi-bin/paper?S1600536811022847
Description
Summary:The title hydrated molecular salt, C12H9N2OS+·Br−·H2O, the aza-substituted six-membered ring is present as its keto tautomer instead of its aromatic tautomer. The dihedral angle between the fused ring system and the pyridinone ring in the cation is 6.91 (6)°. In the crystal, bifurcated N—H...(O,Br) and O—H...Br hydrogen bonds and S...O contacts [S...O = 3.0526 (10) Å] connect the components into a three-dimensional network. The closest centroid–centroid distance between two π-systems is 3.7420 (7) Å between two benzene rings.
ISSN:1600-5368

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