Information card for entry 2015391

Structure parameters

• Chemical name: 2-(4-Methoxyphenyl)-5,8,8-trimethyl-6,7,8,9- tetrahydropyrazolo[2,3-a]quinazolin-6-one
• Formula: C20 H21 N3 O2
• Calculated formula: C20 H21 N3 O2
• SMILES: n1c(c2ccc(OC)cc2)cc2nc(C)c3C(=O)CC(C)(C)Cc3n12
• Title of publication: Four 2-aryl-8,8-dimethyl-6,7,8,9-tetrahydropyrazolo[2,3-<i>a</i>]quinazolin-6-ones: isolated molecules, hydrogen-bonded dimers, and π-stacked chains of hydrogen-bonded dimers
• Authors of publication: Cruz, Silvia; Quiroga, Jairo; de la Torre, José M.; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o364 - o368
• a: 17.7659 ± 0.0006 Å
• b: 8.573 ± 0.0002 Å
• c: 11.3982 ± 0.0003 Å
• α: 90°
• β: 101.094 ± 0.002°
• γ: 90°
• Cell volume: 1703.58 ± 0.08 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: 0.0783
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No