Acta Cryst. (2012). C68, o475-o480 [ doi:10.1107/S0108270112040759 ]
Abstract: The structures of the novel triazolobenzothiazines 2,4-dihydro-1H-benzo[b][1,2,4]triazolo[4,3-d][1,4]thiazin-1-one (IDPH-791), C9H7N3OS, (I), a potential muscle relaxant, its benzoyl derivative, 2-(2-oxo-2-phenylethyl)-2,4-dihydro-1H-benzo[b][1,2,4]triazolo[4,3-d][1,4]thiazin-1-one, C20H17N3O4S, (II), and the -keto ester derivative, ethyl 3-oxo-2-(1-oxo-2,4-dihydro-1H-benzo[b][1,2,4]triazolo[4,3-d][1,4]thiazin-2-yl)-3-phenylpropanoate, C17H13N3O2S, (III), are the first examples of benzothiazine-fused triazoles in the crystallographic literature. The heterocyclic thiazine rings in all three structures adopt a distorted half-chair conformation. Compound (III) exists in the trans--diketo form. Other than N-HO hydrogen bonds in (I) forming dimers, no formal intermolecular hydrogen bonds are involved in the crystal packing of any of the three structures, which is dominated by C-HO/N and - stacking interactions.
Formula: C9H7N3OS, C17H13N3O2S and C20H17N3O4S
Structure factor file (CIF format) (151.8 kbytes)
Structure factor file (CIF format) (125.9 kbytes)
Structure factor file (CIF format) (164.7 kbytes)
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