Information card for entry 2219235

Structure parameters

• Chemical name: Quinazoline-2,4(1<i>H</i>,3<i>H</i>)-dione
• Formula: C8 H6 N2 O2
• Calculated formula: C8 H6 N2 O2
• SMILES: c12ccccc1NC(=O)NC2=O
• Title of publication: Quinazoline-2,4(1<i>H</i>,3<i>H</i>)-dione
• Authors of publication: Liu, Ge
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1677
• a: 10.891 ± 0.002 Å
• b: 5.281 ± 0.0011 Å
• c: 12.701 ± 0.003 Å
• α: 90°
• β: 99.61 ± 0.03°
• γ: 90°
• Cell volume: 720.3 ± 0.3 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 4
• 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: 0.0923
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes