Information card for entry 2200176

Structure parameters

• Chemical name: 3,7,7-Trimethyl-4-(β-naphthyl)-4,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]- quinolin-5(6H)-one
• Formula: C23 H23 N3 O
• Calculated formula: C23 H23 N3 O
• SMILES: n1[nH]c(C)c2C(c3cc4ccccc4cc3)C3=C(CC(CC3=O)(C)C)Nc12
• Title of publication: 3,7,7-Trimethyl-4-(β-naphthyl)-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: o160 - o162
• a: 9.1222 ± 0.0018 Å
• b: 15.281 ± 0.003 Å
• c: 14.346 ± 0.003 Å
• α: 90°
• β: 106.13 ± 0.03°
• γ: 90°
• Cell volume: 1921.1 ± 0.7 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• 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: 0.086
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes