Information card for entry 2014732

Structure parameters

• Chemical name: 1,3-dimethyl-5-(1-propylaminoethylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
• Formula: C11 H17 N3 O3
• Calculated formula: C11 H17 N3 O3
• SMILES: O=C1N(C)C(=O)C(C(=O)N1C)=C(NCCC)C
• Title of publication: 5-(1-Hydroxyethylidene)-1,3-dimethylpyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione and four amino derivatives
• Authors of publication: da Silva, Emerson T.; Ribiero, Rodrigo S.; Lima, Edson L. S.; 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: 1
• Pages of publication: o15 - o20
• a: 4.1085 ± 0.0003 Å
• b: 8.4497 ± 0.0005 Å
• c: 17.1272 ± 0.0011 Å
• α: 90°
• β: 94.721 ± 0.002°
• γ: 90°
• Cell volume: 592.56 ± 0.07 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes