Information card for entry 2014903

Structure parameters

• Chemical name: 5-benzylidene-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
• Formula: C13 H12 N2 O3
• Calculated formula: C13 H12 N2 O3
• SMILES: O=C1N(C)C(=O)/C(=C/c2ccccc2)C(=O)N1C
• Title of publication: Supramolecular structures of five 5-(arylmethylene)-1,3-dimethylpyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-triones: isolated molecules, hydrogen-bonded chains and chains of fused hydrogen-bonded rings
• Authors of publication: Rezende, Marcos C.; Dominguez, Moisés; Wardell, James L.; Skakle, Janet M. S.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o306 - o311
• a: 6.1293 ± 0.0003 Å
• b: 13.9633 ± 0.0008 Å
• c: 13.2727 ± 0.0008 Å
• α: 90°
• β: 97.688 ± 0.004°
• γ: 90°
• Cell volume: 1125.74 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.2008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes