Acta Crystallographica Section C

Crystal Structure Communications

Volume 68, Part 11 (November 2012)


organic compounds



sf3180 scheme

Acta Cryst. (2012). C68, o475-o480    [ doi:10.1107/S0108270112040759 ]

Three novel benzothiazine-fused triazoles as potential centrally acting muscle relaxants

K. Ravikumar, B. Sridhar, V. Hariharakrishnan and A. N. Singh

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 [beta]-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-[beta]-diketo form. Other than N-H...O 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-H...O/N and [pi]-[pi] stacking interactions.

Formula: C9H7N3OS, C17H13N3O2S and C20H17N3O4S


hkldisplay filedownload file

Structure factor file (CIF format) (151.8 kbytes)
[ doi:10.1107/S0108270112040759/sf3180Isup2.hkl ]
Contains datablock I


hkldisplay filedownload file

Structure factor file (CIF format) (125.9 kbytes)
[ doi:10.1107/S0108270112040759/sf3180IIsup3.hkl ]
Contains datablock II


hkldisplay filedownload file

Structure factor file (CIF format) (164.7 kbytes)
[ doi:10.1107/S0108270112040759/sf3180IIIsup4.hkl ]
Contains datablock III


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