Information card for entry 2204827

Structure parameters

• Chemical name: 7-Chloro-2,2-dimethyl-3-(4-methylphenyl)-1,2-dihydroquinazolin-4(3H)-one
• Formula: C17 H17 Cl N2 O
• Calculated formula: C17 H17 Cl N2 O
• SMILES: Clc1cc2NC(N(C(=O)c2cc1)c1ccc(cc1)C)(C)C
• Title of publication: 7-Chloro-2,2-dimethyl-3-(4-methylphenyl)-1,2-dihydroquinazolin-4(3<i>H</i>)-one
• Authors of publication: Shi, Daqing; Shi, Chunling; Zhuang, Qiya; Zhang, Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2495 - o2497
• a: 6.886 ± 0.001 Å
• b: 10.017 ± 0.002 Å
• c: 11.272 ± 0.002 Å
• α: 89.258 ± 0.009°
• β: 84.168 ± 0.008°
• γ: 85.447 ± 0.008°
• Cell volume: 771 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0774
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes