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).
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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4120557 | PMC |
http://dx.doi.org/10.1107/S1600536814013270 | DOI Listing |
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