Information card for entry 2219740

Structure parameters

• Chemical name: 6,7-Dihydro-4-(4-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-1<i>H</i>- pyrazolo[3,4-<i>b</i>]pyridine-5-carbonitrile
• Formula: C21 H16 N4 O2
• Calculated formula: C21 H16 N4 O2
• SMILES: c1(=O)c(c(c2c([nH]1)n(c1ccccc1)nc2C)c1ccc(cc1)OC)C#N
• Title of publication: 6,7-Dihydro-4-(4-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carbonitrile
• Authors of publication: Zhang, Xin-Ying; Li, Xiao-Yan; Wang, Xia; Li, Dong-Fang; Fan, Xue-Sen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1888
• a: 7.0621 ± 0.0011 Å
• b: 11.0272 ± 0.0017 Å
• c: 12.1743 ± 0.0019 Å
• α: 68.467 ± 0.002°
• β: 78.949 ± 0.002°
• γ: 87.471 ± 0.002°
• Cell volume: 865.2 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes