Information card for entry 2224402

Structure parameters

• Chemical name: 7-Fluoro-6-nitroquinazolin-4(3<i>H</i>)-one
• Formula: C8 H4 F N3 O3
• Calculated formula: C8 H4 F N3 O3
• SMILES: Fc1c(N(=O)=O)cc2c(=O)[nH]cnc2c1
• Title of publication: 7-Fluoro-6-nitroquinazolin-4(3<i>H</i>)-one
• Authors of publication: Wu, Yundeng; Ji, Ancheng; Zhang, Aihua; Shen, Yipeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3075
• a: 5.636 ± 0.0011 Å
• b: 8.409 ± 0.002 Å
• c: 8.674 ± 0.002 Å
• α: 79.38 ± 0.03°
• β: 89.23 ± 0.03°
• γ: 83.83 ± 0.03°
• Cell volume: 401.7 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes