Information card for entry 2103071

Structure parameters

• Chemical name: 8-methyl-7-(3-pyridinyl)-10-phenyl-6,10- dihydro-5H-benzo[h]pyrazolo[3,4-b]quinoline
• Formula: C26 H20 N4
• Calculated formula: C26 H20 N4
• SMILES: c1cccc2CCc3c(c4cnccc4)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: 11.2274 ± 0.0006 Å
• b: 13.7079 ± 0.0008 Å
• c: 12.6935 ± 0.0007 Å
• α: 90°
• β: 95.731 ± 0.003°
• γ: 90°
• Cell volume: 1943.82 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.133
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No