Information card for entry 2017272

Structure parameters

• Chemical name: 2-Amino-3-methyl-6-[methyl(phenyl)amino]-5-nitropyrimidin-4(3<i>H</i>)-one
• Formula: C12 H13 N5 O3
• Calculated formula: C12 H13 N5 O3
• SMILES: n1c(n(c(=O)c(c1N(c1ccccc1)C)N(=O)=O)C)N
• Title of publication: 2-Amino-3-methyl-6-[methyl(phenyl)amino]-5-nitropyrimidin-4(3<i>H</i>)-one: polarized molecules within hydrogen-bonded sheets
• Authors of publication: Rodríguez, Ricaurte; Nogueras, Manuel; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o441 - o443
• a: 9.158 ± 0.002 Å
• b: 12.178 ± 0.003 Å
• c: 11.103 ± 0.002 Å
• α: 90°
• β: 105.207 ± 0.018°
• γ: 90°
• Cell volume: 1194.9 ± 0.5 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: 0.0915
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes