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)
[ doi:10.1107/S0108270112040759/sf3180Isup2.hkl ]
Contains datablock I

hkldisplay filedownload file

Structure factor file (CIF format)
[ doi:10.1107/S0108270112040759/sf3180IIsup3.hkl ]
Contains datablock {vcif ERROR: unable to open file /journals/webproduction/sites/cjo-test/c/issues/2012/11/00/sf3180/sf3180IIsup3.hkl - exiting}

hkldisplay filedownload file

Structure factor file (CIF format)
[ doi:10.1107/S0108270112040759/sf3180IIIsup4.hkl ]
Contains datablock {vcif ERROR: unable to open file /journals/webproduction/sites/cjo-test/c/issues/2012/11/00/sf3180/sf3180IIIsup4.hkl - exiting}


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