Crystal structure of 2-[(3aS,6R)-3,3,6-trimethyl-3,3a,4,5,6,7-hexa-hydro-2H-indazol-2-yl]thia-zol-4(5H)-one.

ABSTRACT: The title compound, C13H19N3OS, is a new thia-zolidin-4-one derivative prepared and isolated as the pure (3aS,6R)-diastereisomer from (R)-thio-semicarbazone pulegone. It crystallized with two independent mol-ecules (A and B) in the asymmetric unit. The compound is composed of a hexhydro-indazole ring system (viz. a five-membered di-hydro-pyrazole ring fused to a cyclo-hexyl ring) with a thia-zole-4-one ring system attached to one of the pyrazole N atoms (at position 2). The overall geometry of the two mol-ecules differs slightly, with the mean planes of the pyrazole and thia-zole rings being inclined to one another by 10.4 (1)° in mol-ecule A and 0.9 (1)° in mol-ecule B. In the crystal, the A and B mol-ecules are linked via C-H⋯O hydrogen bonds, forming slabs parallel to the ab plane. There are C-H⋯π inter-actions present within the layers, and between the layers, so forming a three-dimensional structure.

SUBMITTER: Ousidi AN 

PROVIDER: S-EPMC4778833 | biostudies-literature | 2016 Mar

REPOSITORIES: biostudies-literature