Information card for entry 2200173

Structure parameters

• Chemical name: 4-(4-bromophenyl)-3,7,7-trimethyl-4,7,8,9-tetrahydro-2H-pyrazolo[3,4-b] quinolin-5(6H)-one
• Formula: C19 H20 Br N3 O
• Calculated formula: C19 H20 Br N3 O
• SMILES: Brc1ccc(C2c3c([nH]nc3NC3=C2C(=O)CC(C)(C)C3)C)cc1
• Title of publication: 4-(4-Bromophenyl)-3,7,7-trimethyl-4,7,8,9-tetrahydro-2<i>H</i>-pyrazolo[3,4-<i>b</i>]quinolin-5(6<i>H</i>)-one
• Authors of publication: Cannon, Debbie; Quesada, Antonio; Quiroga, Jairo; Mejía, Diana; Insuasty, Braulio; Abonia, Rodrigo; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Low, John Nicolson
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: o151 - o153
• a: 8.6673 ± 0.0002 Å
• b: 14.6092 ± 0.0003 Å
• c: 14.4783 ± 0.0005 Å
• α: 90°
• β: 107.287 ± 0.001°
• γ: 90°
• Cell volume: 1750.46 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes