Information card for entry 2014917

Structure parameters

• Chemical name: 5-methyl-2-(4-methylphenyl)-6,7-dihydrobenzo[h]pyrazolo[1,5-a]quinazoline
• Formula: C22 H19 N3
• Calculated formula: C22 H19 N3
• SMILES: n1n2c(nc(c3CCc4ccccc4c23)C)cc1c1ccc(cc1)C
• Title of publication: Two isomeric pairs of dihydrobenzopyrazoloquinazolines: centrosymmetric dimers, chains and sheets built from C—H···N and C—H···π(arene) hydrogen bonds and π‒π stacking interactions
• Authors of publication: Portilla, Jaime; Quiroga, Jairo; Cobo, Justo; Nogueras, Manuel; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o398 - o403
• a: 7.2767 ± 0.0013 Å
• b: 29.924 ± 0.006 Å
• c: 8.0463 ± 0.0012 Å
• α: 90°
• β: 112.59 ± 0.006°
• γ: 90°
• Cell volume: 1617.6 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.2316
• Weighted residual factors for all reflections included in the refinement: 0.2479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes