2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo[4,3-c][1,2]benzothiazin-2-yl)acetic acid

Abstract

Key indicators: single-crystal X-ray study; T = 173 K; mean (C-C) = 0.003 Å; R factor = 0.042; wR factor = 0.110; data-to-parameter ratio = 15.8.In the title molecule, C 13 H 13 N 3 O 4 S, 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-HÁ Á ÁN and C-HÁ Á ÁO hydrogen bonds, resulting in fused eight-and seven-membered rings with R 2 2 (8) and R 2 2 (7) graph-set motifs, respectively. Table 1 Hydrogen-bond geometry (Å , ). Related literature