Information card for entry 2220743

Structure parameters

• Chemical name: 3-Benzoyl-5-chloro-pyrimidine-2,4(<i>1H,3H</i>)-dione
• Formula: C11 H7 Cl N2 O3
• Calculated formula: C11 H7 Cl N2 O3
• SMILES: ClC1C(=O)N(C(=O)NC=1)C(=O)c1ccccc1
• Title of publication: 3-Benzoyl-5-chlorouracil
• Authors of publication: Gainsford, Graeme J.; Clinch, Keith
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o342
• a: 21.9357 ± 0.0009 Å
• b: 5.402 ± 0.0002 Å
• c: 19.9642 ± 0.0009 Å
• α: 90°
• β: 113.169 ± 0.002°
• γ: 90°
• Cell volume: 2174.89 ± 0.16 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes