Information card for entry 2233471

Structure parameters

• Chemical name: 7-Chloro-6,8-dinitroquinazolin-4(3<i>H</i>)-one acetic acid monosolvate
• Formula: C10 H7 Cl N4 O7
• Calculated formula: C10 H7 Cl N4 O7
• SMILES: Clc1c(cc2c(c1N(=O)=O)nc[nH]c2=O)N(=O)=O.CC(=O)O
• Title of publication: 7-Chloro-6,8-dinitroquinazolin-4(3<i>H</i>)-one acetic acid monosolvate
• Authors of publication: Yu, Yongqiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o304
• a: 7.3041 ± 0.0012 Å
• b: 9.3952 ± 0.0016 Å
• c: 9.685 ± 0.0016 Å
• α: 83.813 ± 0.002°
• β: 88.172 ± 0.002°
• γ: 89.033 ± 0.002°
• Cell volume: 660.35 ± 0.19 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: 0.0587
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes