Information card for entry 2205586

Structure parameters

• Common name: (±)-5-Ethyl-1-methyl-5-phenylpyrimidine-2,4,6-trione
• Chemical name: (±)-5-Ethyl-1-methyl-5-phenylpyrimidine-2,4,6-trione
• Formula: C13 H14 N2 O3
• Calculated formula: C13 H14 N2 O3
• SMILES: CCC1(C(=O)NC(=O)N(C1=O)C)c1ccccc1
• Title of publication: (±)-5-Ethyl-1-methyl-5-phenylpyrimidine-2,4,6-trione at 163K
• Authors of publication: Lewis, William; McKeown, Robert H.; Robinson, Ward T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o799 - o800
• a: 13.636 ± 0.006 Å
• b: 7.218 ± 0.003 Å
• c: 12.467 ± 0.006 Å
• α: 90°
• β: 105.398 ± 0.006°
• γ: 90°
• Cell volume: 1183 ± 0.9 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 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: 0.0669
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes