Information card for entry 2219741

Structure parameters

• Chemical name: 4-(4-Bromophenyl)-4,5,6,7-tetrahydro-3-methyl-6-oxo-1-phenyl-1<i>H</i>- pyrazolo[3,4-<i>b</i>]pyridine-5-carbonitrile ethanol solvate
• Formula: C22 H21 Br N4 O2
• Calculated formula: C22 H21 Br N4 O2
• SMILES: Brc1ccc([C@H]2c3c(nn(c3NC(=O)[C@H]2C#N)c2ccccc2)C)cc1.OCC.Brc1ccc([C@@H]2c3c(nn(c3NC(=O)[C@@H]2C#N)c2ccccc2)C)cc1.OCC
• Title of publication: 4-(4-Bromophenyl)-4,5,6,7-tetrahydro-3-methyl-6-oxo-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carbonitrile ethanol solvate
• Authors of publication: Fan, Xue-Sen; Li, Xiao-Yan; Wang, Xia; Li, Dong-Fang; Zhang, Xin-Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1925
• a: 21.871 ± 0.009 Å
• b: 9.209 ± 0.004 Å
• c: 10.552 ± 0.005 Å
• α: 90°
• β: 90.37 ± 0.005°
• γ: 90°
• Cell volume: 2125.2 ± 1.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0897
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes