Ethyl 6-amino-5-cyano-4-phenyl-2,4-di-hydro-pyrano[2,3-c]pyrazole-3-carboxyl-ate dimethyl sulfoxide monosolvate.

ABSTRACT: In the asymmetric unit of the title compound, C16H14N4O3·C2H6OS, there are two independent main mol-ecules (A and B) and two dimethyl sulfoxide solvent mol-ecules. In mol-ecule A, the pyran ring is in a flattened sofa conformation, with the sp (3)-hydridized C atom forming the flap. In mol-ecule B, the pyran ring is in a flattened boat conformation, with the sp (3)-hydridized C atom and the O atom deviating by 0.073?(3) and 0.055?(3)?Å, respectively, from the plane of the other four atoms. The mean planes the pyrazole and phenyl rings form dihedral angles of 84.4?(2) and 84.9?(2)°, respectively, for mol-ecules A and B. In the crystal, N-H?O and N-H?N hydrogen bonds link the components of the structure into chains along [010]. In both solvent mol-ecules, the S atoms are disordered over two sites, with occupancy ratios of 0.679?(4):0.321?(4) and 0.546?(6):0.454?(6).

SUBMITTER: Sharma N 

PROVIDER: S-EPMC4120557 | biostudies-literature | 2014 Jul

REPOSITORIES: biostudies-literature