Information card for entry 2014916

Structure parameters

• Chemical name: 5-methyl-2-phenyl-6,7-dihydrobenzo[h]pyrazolo[1,5-a]quinazoline
• Formula: C21 H17 N3
• Calculated formula: C21 H17 N3
• SMILES: n1n2c(nc(c3CCc4ccccc4c23)C)cc1c1ccccc1
• 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: 7.6223 ± 0.0002 Å
• b: 16.7937 ± 0.0007 Å
• c: 24.49 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3134.88 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes