Information card for entry 2202867

Structure parameters

• Chemical name: 1-(p-Chlorophenyl)-3,4-dimethyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
• Formula: C18 H18 Cl N3
• Calculated formula: C18 H18 Cl N3
• SMILES: Clc1ccc(cc1)n1nc(c2c1nc1CCCCc1c2C)C
• Title of publication: 1-(<i>p</i>-Chlorophenyl)-3,4-dimethyl-5,6,7,8-tetrahydropyrazolo[3,4-<i>b</i>]quinoline
• Authors of publication: Low, John Nicolson; Quiroga, Jairo; Portilla, Jaime; Cobo, Justo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1657 - o1658
• a: 10.2097 ± 0.0006 Å
• b: 7.5773 ± 0.0003 Å
• c: 20.6921 ± 0.0012 Å
• α: 90°
• β: 110.203 ± 0.003°
• γ: 90°
• Cell volume: 1502.29 ± 0.14 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 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: 0.1116
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes