Abstract
In the title molecule, C13H13N3O4S, the heterocyclic thiazine ring adopts a half-chair conformation in which the S and an adjacent C atom are displaced by 0.919 (3) and 0.300 (4) Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The mean planes of the benzene and pyrazole rings are inclined at a dihedral angle of 18.32 (12)° with respect to each other. The acetate group is oriented at 80.75 (8)° with respect to the pyrazole ring. The crystal structure is stabilized by O—H⋯N and C—H⋯O hydrogen bonds, resulting in fused eight- and seven-membered rings with R 2 2(8) and R 2 2(7) graph-set motifs, respectively.
Highlights
C13H13N3O4S, the heterocyclic thiazine ring adopts a half-chair conformation in which the S and an adjacent C atom are displaced by 0.919 (3) and 0.300 (4) Å, respectively, on the same side of the mean plane formed by the remaining ring atoms
The mean planes of the benzene and pyrazole rings are inclined at a dihedral angle of 18.32 (12)
The heterocyclic thiazine ring adopts a twist chair conformation with atoms S1 and C1 displaced by 0.919 (3) and 0.300 (4) Å, respectively, on the same side of the mean plane formed by the remaining ring atoms (r.m.s. deviation 0.012 for N1/C6–C8 atoms)
Summary
Rint = 0.033 a Institute of Chemistry, University of the Punjab, Lahore 54590, Pakistan, Department of Chemistry, Government College University, Faisalabad 38000, Pakistan, cApplied Chemistry Research Centre, PCSIR Laboratories Complex, Lahore. R factor = 0.042; wR factor = 0.110; data-to-parameter ratio = 15.8. C13H13N3O4S, the heterocyclic thiazine ring adopts a half-chair conformation in which the S and an adjacent C atom are displaced by 0.919 (3) and 0.300 (4) Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The mean planes of the benzene and pyrazole rings are inclined at a dihedral angle of 18.32 (12). 80.75 (8) with respect to the pyrazole ring. The crystal structure is stabilized by O—H N and C—H O hydrogen bonds, resulting in fused eight- and seven-membered rings with R22(8) and R22(7) graph-set motifs, respectively
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