Information card for entry 2103074

Structure parameters

• Chemical name: 11-(3,4,5-trimethoxyphenyl)-10-methyl-8-phenyl-6,8- dihydro-5H-benzo[f]pyrazolo[3,4-b]quinoline
• Formula: C30 H27 N3 O3
• Calculated formula: C30 H27 N3 O3
• SMILES: c1cccc2CCc3nc4n(c5ccccc5)nc(C)c4c(c4cc(OC)c(OC)c(OC)c4)c3c12
• Title of publication: Structural comparisons of isomeric series of 7-aryl-benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinolines and 11-aryl-benzo[<i>f</i>]pyrazolo[3,4-<i>b</i>]quinolines
• Authors of publication: Portilla, Jaime; Quiroga, Jairo; Nogueras, Manuel; de la Torre, Jose M.; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: 72 - 83
• a: 10.4716 ± 0.0009 Å
• b: 20.0027 ± 0.0018 Å
• c: 12.1529 ± 0.0009 Å
• α: 90°
• β: 107.818 ± 0.004°
• γ: 90°
• Cell volume: 2423.4 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1473
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No