Information card for entry 2217577

Structure parameters

• Chemical name: 7-NitroQuinazolin-4(3H)-one
• Formula: C8 H5 N3 O3
• Calculated formula: C8 H5 N3 O3
• SMILES: O=N(=O)c1ccc2c(=O)[nH]cnc2c1
• Title of publication: 7-Nitroquinazolin-4(3<i>H</i>)-one
• Authors of publication: Jian-Ping Yong; Guan-Ping Yu; Jiu-Ming Li; Xue-Ling Hou; Haji Akber Aisa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o427 - o427
• a: 5.1063 ± 0.001 Å
• b: 11.206 ± 0.002 Å
• c: 13.528 ± 0.003 Å
• α: 90°
• β: 99.19 ± 0.03°
• γ: 90°
• Cell volume: 764.2 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0366
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes