Information card for entry 2204553

Structure parameters

• Chemical name: 3-(4-Chlorophenyl)-3,4-dihydroquinazolin-2(1H)-one
• Formula: C14 H11 Cl N2 O
• Calculated formula: C14 H11 Cl N2 O
• SMILES: Clc1ccc(N2C(=O)Nc3c(C2)cccc3)cc1
• Title of publication: 3-(4-Chlorophenyl)-3,4-dihydroquinazolin-2(1<i>H</i>)-one
• Authors of publication: Daqing Shi; Zhengyi Li; Chunling Shi; Xiangshan Wang; Yong Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2011 - o2013
• a: 9.788 ± 0.002 Å
• b: 13.142 ± 0.003 Å
• c: 10.114 ± 0.002 Å
• α: 90°
• β: 111.329 ± 0.004°
• γ: 90°
• Cell volume: 1211.9 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0402
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes