Abstract: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 benze… Show more
“…The latter requires sound structural information about the metrical parameters of such compounds. In continuation of our own interest in the structural variety of benzo-annealed heterocyclic compounds [7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22], the molecular and crystal structure of the title compound were determined. The structures of several benzothiazole derivatives have been published previously [23][24][25].…”
“…The latter requires sound structural information about the metrical parameters of such compounds. In continuation of our own interest in the structural variety of benzo-annealed heterocyclic compounds [7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22], the molecular and crystal structure of the title compound were determined. The structures of several benzothiazole derivatives have been published previously [23][24][25].…”
“…Endowing the parent ring with sterically-demanding or rigid substituents or entering the realm of partial unsaturation, other conformations may become feasible. In our continuous interest in the conformational behaviour of five-, six-, seven-and eightmembered non-aromatic heterocyclic ring-systems [8][9][10][11][12][13][14][15][16][17][18][19], we determined the crystal structure of the title compound to enable comparisons of metric parameters with related ring-systems. Although the crystal structure of the title compound has already been reported in the literature [20] the refinement of the model also included the hydrogen atomsthe 3D coordinates of the latter atoms were not deposited.…”
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