Information card for entry 2231598

Structure parameters

• Chemical name: (<i>E</i>)-6-Amino-1,3-dimethyl-5-[(pyridin-2-ylmethylidene)amino]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Formula: C12 H13 N5 O2
• Calculated formula: C12 H13 N5 O2
• SMILES: O=C1N(C(N)=C(/N=C/c2ncccc2)C(=O)N1C)C
• Title of publication: (<i>E</i>)-6-Amino-1,3-dimethyl-5-[(pyridin-2-ylmethylidene)amino]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Authors of publication: Booysen, Irvin; Hlela, Thulani; Ismail, Muhammed; Gerber, Thomas; Hosten, Eric; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2289
• a: 26.5036 ± 0.0008 Å
• b: 28.9987 ± 0.0014 Å
• c: 6.2193 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4780 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes