Information card for entry 2207942

Structure parameters

• Chemical name: 4-(4-Fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H- pyrazolo[3,4-b]pyridine-5-carbonitrile
• Formula: C20 H15 F N4 O
• Calculated formula: C20 H15 F N4 O
• SMILES: Fc1ccc([C@H]2[C@H](C(=O)Nc3n(nc(c23)C)c2ccccc2)C#N)cc1.Fc1ccc([C@@H]2[C@@H](C(=O)Nc3n(nc(c23)C)c2ccccc2)C#N)cc1
• Title of publication: 4-(4-Fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carbonitrile
• Authors of publication: Jing Wang; Song-Lei Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o47 - o48
• a: 10.856 ± 0.005 Å
• b: 8.245 ± 0.004 Å
• c: 38.898 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3482 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes