Information card for entry 8103319

Structure parameters

• Formula: C15 H12 Cl2 N2 O2
• Calculated formula: C15 H12 Cl2 N2 O2
• SMILES: Clc1c(O)c(C2N(=O)=C(C)c3c(N2)cccc3)cc(Cl)c1
• Title of publication: Crystal structure of 2-(3,5-dichloro-2-hydroxyphenyl)-4-methyl-1,2-dihydroquinazoline 3-oxide, C15H12Cl2N2O2
• Authors of publication: Lan-Qin Chai; Yu-Li Zhang; Kai Cui; Zai-Rui Wang; Li-Wen Zhang; Yong-Ze Zhang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 2
• Pages of publication: 153
• a: 10.7831 ± 0.0011 Å
• b: 14.6259 ± 0.0013 Å
• c: 9.7936 ± 0.0007 Å
• α: 90°
• β: 116.877 ± 0.001°
• γ: 90°
• Cell volume: 1377.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No