Information card for entry 2235461

Structure parameters

• Chemical name: 2-Methyl-3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-8-yl 4-chlorobenzoate
• Formula: C23 H17 Cl N2 O3
• Calculated formula: C23 H17 Cl N2 O3
• SMILES: Clc1ccc(cc1)C(=O)Oc1cccc2c1nc(C)n(c2=O)c1ccccc1C
• Title of publication: 2-Methyl-3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-8-yl 4-chlorobenzoate
• Authors of publication: El-Azab, Adel S.; Abdel-Aziz, Alaa A.-M.; Alanazi, Amer M.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2052 - o2053
• a: 18.6703 ± 0.0005 Å
• b: 7.6203 ± 0.0002 Å
• c: 13.3756 ± 0.0003 Å
• α: 90°
• β: 98.006 ± 0.003°
• γ: 90°
• Cell volume: 1884.44 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0437
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes