Information card for entry 2202875

Structure parameters

• Chemical name: 3,7,7-trimethyl-1-phenyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
• Formula: C19 H19 N3 O
• Calculated formula: C19 H19 N3 O
• SMILES: n1(c2ccccc2)nc(C)c2cc3C(=O)CC(C)(C)Cc3nc12
• Title of publication: 3,7,7-Trimethyl-1-phenyl-1,6,7,8-tetrahydro-5<i>H</i>-pyrazolo[3,4-<i>b</i>]quinolin-5-one
• Authors of publication: Low, John Nicolson; Vera, Jaime; Quiroga, Jairo; Cobo, Justo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1804 - o1806
• a: 10.6825 ± 0.0004 Å
• b: 11.9254 ± 0.0004 Å
• c: 13.1219 ± 0.0006 Å
• α: 111.211 ± 0.0017°
• β: 90.5164 ± 0.0018°
• γ: 96.533 ± 0.002°
• Cell volume: 1546.01 ± 0.11 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 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: 0.0955
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes