Information card for entry 2240037

Structure parameters

• Chemical name: 6-Chloro-5-isopropylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Formula: C7 H9 Cl N2 O2
• Calculated formula: C7 H9 Cl N2 O2
• SMILES: ClC1NC(=O)NC(=O)C=1C(C)C
• Title of publication: Crystal structure of 6-chloro-5-isopropylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Authors of publication: Haress, Nadia G.; Ghabbour, Hazem A.; El-Emam, Ali A.; Chidan Kumar, C. S.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1144 - o1145
• a: 11.2244 ± 0.0004 Å
• b: 6.8288 ± 0.0003 Å
• c: 11.6641 ± 0.0005 Å
• α: 90°
• β: 104.577 ± 0.002°
• γ: 90°
• Cell volume: 865.26 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0414
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes