Information card for entry 2015520

Structure parameters

• Chemical name: 3-(4-Methoxyphenyl)-7,7-dimethyl-1,6,7,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
• Formula: C19 H19 N3 O2
• Calculated formula: C19 H19 N3 O2
• SMILES: [nH]1nc(c2ccc(OC)cc2)c2cc3C(=O)CC(C)(C)Cc3nc12
• Title of publication: 3-(4-Methoxyphenyl)-7,7-dimethyl-1,6,7,8-tetrahydropyrazolo[3,4-<i>b</i>]quinolin-5-one: a chain of centrosymmetric rings built from N—H···N and C—H···π(arene) hydrogen bonds
• Authors of publication: Cruz, Silvia; Quiroga, Jairo; Torre, José M. de la; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o525 - o527
• a: 7.151 ± 0.0006 Å
• b: 9.768 ± 0.0007 Å
• c: 12.378 ± 0.0008 Å
• α: 72.094 ± 0.005°
• β: 83.529 ± 0.004°
• γ: 85.055 ± 0.004°
• Cell volume: 816.28 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1536
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes