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

Naresh Sharma,Bubun Banerjee,Goutam Brahmachari,Rajni Kant,Vivek K Gupta

doi:10.1107/s1600536814013270

Abstract

In the asymmetric unit of the title compound, C16H14N4O3·C2H6OS, there are two independent main molecules (A and B) and two dimethyl sulfoxide solvent molecules. In molecule A, the pyran ring is in a flattened sofa conformation, with the sp 3-hydridized C atom forming the flap. In molecule 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 molecules 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 molecules, 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).

Highlights

In the asymmetric unit of the title compound, C16H14N4O3C2H6OS, there are two independent main molecules (A and B)
In molecule A, the pyran ring is in a flattened sofa conformation, with the sp3-hydridized C atom forming the flap
In molecule B, the pyran ring is in a flattened boat conformation, with the sp3-hydridized C atom and the O atom deviating by 0.073 (3)

Summary

Data collection

In molecule A, the pyran ring is in a flattened sofa conformation, with the sp3-hydridized C atom forming the flap. In molecule B, the pyran ring is in a flattened boat conformation, with the sp3-hydridized C atom and the O atom deviating by 0.073 (3). 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 molecules A and B. N—H O and N—H N hydrogen bonds link the components of the structure into chains along [010]. In both solvent molecules, the S atoms are disordered over two sites, with occupancy ratios of. Symmetry codes: (i) x þ 2; y þ 1; z þ 1; (ii) x; y þ 1; z þ 1; (iii) x; y þ 1; z; (iv) x; y 1; z 1; (v) x; y 1; z

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