4-{3-[(2-Isopropyl-5-methyl-phen-oxy)meth-yl]-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-6-yl}-3-(p-tol-yl)sydnone.

ABSTRACT: In the title triazolothia-diazin compound, C(24)H(24)N(6)O(3)S (systematic name: 4-{3-[(2-isopropyl-5-methyl-phen-oxy)meth-yl]-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-6-yl}-3-(4-methyl-phen-yl)-1,2,3-oxadiazol-3-ium-5-olate), an intra-molecular C-H⋯O hydrogen bond generates an S(6) ring motif. The two terminal methyl groups of the isopropyl unit are disordered over two sets of positions in a 0.715 (4):0.285 (4) ratio. The mean planes formed through the major and minor disordered isopropyl units are inclined at inter-planar angles of 73.1 (4) and 86.6 (8)°, respectively, with the attached phenyl ring. The 3,6-dihydro-1,3,4-thia-diazine ring adopts a twist-boat conformation. The inter-planar angle formed between 1,2,3-oxadiazole and 1,2,4-triazole rings is 18.80 (11)°. In the crystal, neighbouring mol-ecules are linked into sheets lying parallel to the bc plane by C-H⋯N hydrogen bonds. Weak inter-molecular π-π inter-actions [centroid-centroid distances = 3.2935 (11) and 3.5590 (12) Å] further stabilize the crystal structure.

SUBMITTER: Goh JH 

PROVIDER: S-EPMC3007969 | biostudies-literature | 2010 Aug

REPOSITORIES: biostudies-literature