Information card for entry 2020508

Structure parameters

• Chemical name: 2-Amino-5,6-dimethylpyrimidin-4(1<i>H</i>)-one‒2-amino-5,6-dimethylpyrimidin-4(3<i>H</i>)-one (1/1)
• Formula: C6 H9 N3 O
• Calculated formula: C6 H9 N3 O
• SMILES: n1c([nH]c(=O)c(c1C)C)N
• Title of publication: Two tautomeric forms of 2-amino-5,6-dimethylpyrimidin-4-one
• Authors of publication: Hall, Victoria M.; Bertke, Jeffery A.; Swift, Jennifer A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 6
• a: 7.188 ± 0.0007 Å
• b: 28.047 ± 0.003 Å
• c: 13.3265 ± 0.0015 Å
• α: 90°
• β: 101.414 ± 0.003°
• γ: 90°
• Cell volume: 2633.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1087
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes