Information card for entry 2015061

Structure parameters

• Chemical name: 7-(4-methoxyphenyl)-8-methyl-10-phenyl-6,10-dihydro-5H- benzo[h]pyrazolo[3,4-b]quinoline
• Formula: C28 H23 N3 O
• Calculated formula: C28 H23 N3 O
• SMILES: O(c1ccc(c2c3CCc4ccccc4c3nc3n(nc(c23)C)c2ccccc2)cc1)C
• Title of publication: Effect of substitution on the dimensionality of supramolecular aggregation in dihydrobenzopyrazoloquinolines
• Authors of publication: Portilla, Jaime; Quiroga, Jairo; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o483 - o489
• a: 12.9148 ± 0.0003 Å
• b: 17.5938 ± 0.0005 Å
• c: 9.8192 ± 0.0002 Å
• α: 90°
• β: 104.337 ± 0.0017°
• γ: 90°
• Cell volume: 2161.64 ± 0.09 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: 0.0793
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes