Information card for entry 2015390

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-5,8,8-trimethyl-6,7,8,9- tetrahydropyrazolo[2,3-a]quinazolin-6-one
• Formula: C19 H18 Cl N3 O
• Calculated formula: C19 H18 Cl N3 O
• SMILES: n1c(c2ccc(Cl)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: 8.528 ± 0.0012 Å
• b: 8.861 ± 0.0014 Å
• c: 11.734 ± 0.0016 Å
• α: 100.992 ± 0.01°
• β: 93.118 ± 0.015°
• γ: 110.524 ± 0.009°
• Cell volume: 808.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No