Information card for entry 2205893

Structure parameters

• Chemical name: 4-(4-Bromophenyl)-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-b]pyridine- 6(7H)-one
• Formula: C19 H16 Br N3 O
• Calculated formula: C19 H16 Br N3 O
• SMILES: Brc1ccc(C2c3c(NC(=O)C2)n(nc3C)c2ccccc2)cc1
• Title of publication: 4-(4-Bromophenyl)-3-methyl-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-6(7<i>H</i>)-one
• Authors of publication: Feng Shi; Shu-Jiang Tu; Song-Lei Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1601 - o1603
• a: 13.905 ± 0.002 Å
• b: 17.965 ± 0.003 Å
• c: 20.505 ± 0.004 Å
• α: 90°
• β: 101.026 ± 0.007°
• γ: 90°
• Cell volume: 5027.7 ± 1.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0905
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes