Information card for entry 2202827

Structure parameters

• Chemical name: 2,2-dimethyl-3-(4-methylphenyl)1,2-dihydroquinazolin-4(3H)-one
• Formula: C17 H18 N2 O
• Calculated formula: C17 H18 N2 O
• SMILES: O=C1N(c2ccc(C)cc2)C(Nc2c1cccc2)(C)C
• Title of publication: 2,2-Dimethyl-3-(4-methylphenyl)-1,2-dihydroquinazolin-4(3<i>H</i>)-one
• Authors of publication: Daqing Shi; Juxian Wang; Liangce Rong; Xiangshan Wang; Hongwen Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1689 - o1690
• a: 11.917 ± 0.002 Å
• b: 6.911 ± 0.001 Å
• c: 17.821 ± 0.004 Å
• α: 90°
• β: 98.81 ± 0.01°
• γ: 90°
• Cell volume: 1450.4 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.077
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes