Information card for entry 2230547

Structure parameters

• Chemical name: 6-Amino-3-methyl-4-(3-nitrophenyl)-1-phenyl-1<i>H</i>,4<i>H</i>- pyrano[2,3-<i>c</i>]pyrazole-5-carbonitrile
• Formula: C20 H15 N5 O3
• Calculated formula: C20 H15 N5 O3
• SMILES: n1(nc(c2c1OC(=C(C2c1cc(N(=O)=O)ccc1)C#N)N)C)c1ccccc1
• Title of publication: 6-Amino-3-methyl-4-(3-nitrophenyl)-1-phenyl-1<i>H</i>,4<i>H</i>-pyrano[2,3-<i>c</i>]pyrazole-5-carbonitrile
• Authors of publication: Wu, Ming-Shu; Kong, Du-Lin; Zhang, Xiang-Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1454 - o1455
• a: 9.5089 ± 0.0008 Å
• b: 13.9137 ± 0.0011 Å
• c: 13.3747 ± 0.0012 Å
• α: 90°
• β: 96.263 ± 0.001°
• γ: 90°
• Cell volume: 1759 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes