Information card for entry 2103070

Structure parameters

• Chemical name: 8-methyl-7-(4-chlorophenyl)-10-phenyl-6,10-dihydro- 5H-benzo[h]pyrazolo[3,4-b]quinoline
• Formula: C27 H20 Cl N3
• Calculated formula: C27 H20 Cl N3
• SMILES: c1cccc2CCc3c(c4ccc(Cl)cc4)c4c(C)nn(c5ccccc5)c4nc3c12
• 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: 12.1072 ± 0.0004 Å
• b: 14.2672 ± 0.0005 Å
• c: 12.7635 ± 0.0004 Å
• α: 90°
• β: 109.953 ± 0.008°
• γ: 90°
• Cell volume: 2072.37 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No