Information card for entry 2233851

Structure parameters

• Chemical name: 2-Methyl-3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-8-yl 4-bromobenzene-1-sulfonate
• Formula: C22 H17 Br N2 O4 S
• Calculated formula: C22 H17 Br N2 O4 S
• SMILES: Brc1ccc(S(=O)(=O)Oc2cccc3c2nc(n(c3=O)c2ccccc2C)C)cc1
• Title of publication: 2-Methyl-3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-8-yl 4-bromobenzene-1-sulfonate
• Authors of publication: El-Azab, Adel S.; Abdel-Aziz, Alaa A.-M.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o759 - o760
• a: 11.0587 ± 0.0003 Å
• b: 14.4794 ± 0.0003 Å
• c: 13.1357 ± 0.0003 Å
• α: 90°
• β: 102.804 ± 0.002°
• γ: 90°
• Cell volume: 2051.03 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes