Information card for entry 2233857

Structure parameters

• Chemical name: 2-Methyl-3-(2-methylphenyl)-7-nitroquinazolin-4(3<i>H</i>)-one
• Formula: C16 H13 N3 O3
• Calculated formula: C16 H13 N3 O3
• SMILES: O=c1n(c(nc2cc(N(=O)=O)ccc12)C)c1ccccc1C
• Title of publication: 2-Methyl-3-(2-methylphenyl)-7-nitroquinazolin-4(3<i>H</i>)-one
• 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: o863
• a: 14.4614 ± 0.0005 Å
• b: 16.5383 ± 0.0004 Å
• c: 12.9968 ± 0.0004 Å
• α: 90°
• β: 119.072 ± 0.004°
• γ: 90°
• Cell volume: 2716.78 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes