Information card for entry 2015050

Structure parameters

• Chemical name: 3,7,7-Trimethyl-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
• Formula: C19 H19 N3 O
• Calculated formula: C19 H19 N3 O
• SMILES: O=C1c2cc3c(nn(c3nc2CC(C1)(C)C)c1ccccc1)C
• Title of publication: A monoclinic polymorph of 3,7,7-trimethyl-1-phenyl-5,6,7,8-tetrahydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinolin-5-one
• Authors of publication: Mera, Jaime; Quiroga, Jairo; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o442 - o444
• a: 11.1485 ± 0.0012 Å
• b: 12.3739 ± 0.0015 Å
• c: 11.7412 ± 0.0012 Å
• α: 90°
• β: 108.894 ± 0.006°
• γ: 90°
• Cell volume: 1532.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.1282
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes