Information card for entry 2217477

Structure parameters

• Chemical name: (S)-2-(3-Nitrophenyl)-1,2-dihydroquinazolin-4(3H)-one
• Formula: C14 H11 N3 O3
• Calculated formula: C14 H11 N3 O3
• SMILES: O=C1NC(Nc2c1cccc2)c1cc(N(=O)=O)ccc1
• Title of publication: (<i>S</i>)-2-(3-Nitrophenyl)-1,2-dihydroquinazolin-4(3<i>H</i>)-one
• Authors of publication: Zhang, Lijun; Li, Jiarong; Shi, Daxin; Zhang, Ling; Fan, Yanqiu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o448 - o448
• a: 10.9766 ± 0.0013 Å
• b: 9.8626 ± 0.0009 Å
• c: 11.7636 ± 0.0014 Å
• α: 90°
• β: 109.697 ± 0.007°
• γ: 90°
• Cell volume: 1199 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes