Information card for entry 2015393

Structure parameters

• Chemical name: 2-(4-Methylphenyl)-8,8-dimethyl-6,7,8,9- tetrahydropyrazolo[2,3-a]quinazolin-6-one monohydrate
• Formula: C19 H21 N3 O2
• Calculated formula: C19 H21 N3 O2
• SMILES: n1c(c2ccc(C)cc2)cc2ncc3C(=O)CC(C)(C)Cc3n12.O
• 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: 5.819 ± 0.0007 Å
• b: 10.464 ± 0.0013 Å
• c: 13.847 ± 0.002 Å
• α: 78.447 ± 0.012°
• β: 79.647 ± 0.009°
• γ: 84.882 ± 0.012°
• Cell volume: 811.37 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1809
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.2227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No