Information card for entry 2207624

Structure parameters

• Chemical name: 1-(3-chlorobenzyl)pyrimidine-2,4(1H,3H)-dione
• Formula: C11 H9 Cl N2 O2
• Calculated formula: C11 H9 Cl N2 O2
• SMILES: Clc1cc(CN2C=CC(=O)NC2=O)ccc1
• Title of publication: 1-(3-Chlorobenzyl)pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Authors of publication: Gong-chun Li; You-Quan Zhu; Yi-Feng Wang; Wei-Min Liu; Hua-Zheng Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4220 - o4221
• a: 10.0756 ± 0.0019 Å
• b: 7.0683 ± 0.0013 Å
• c: 15.62 ± 0.003 Å
• α: 90°
• β: 102.03 ± 0.003°
• γ: 90°
• Cell volume: 1088 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0717
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes