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Ethyl 6-amino-5-cyano-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-3-carboxylate dimethyl sulfoxide monosolvate
In the asymmetric unit of the title compound, C(16)H(14)N(4)O(3)·C(2)H(6)OS, 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 m...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2014
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4120557/ https://www.ncbi.nlm.nih.gov/pubmed/25161577 http://dx.doi.org/10.1107/S1600536814013270 |
Sumario: | In the asymmetric unit of the title compound, C(16)H(14)N(4)O(3)·C(2)H(6)OS, 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). |
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