Information card for entry 2020507

Structure parameters

• Chemical name: 2-Amino-5,6-dimethylpyrimidin-4(1<i>H</i>)-one
• Formula: C6 H9 N3 O
• Calculated formula: C6 H9 N3 O
• SMILES: n1c(=O)c(c([nH]c1N)C)C
• 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: 6.613 ± 0.002 Å
• b: 7.018 ± 0.003 Å
• c: 7.078 ± 0.003 Å
• α: 97.374 ± 0.01°
• β: 104.521 ± 0.009°
• γ: 92.038 ± 0.01°
• Cell volume: 314.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.2119
• Weighted residual factors for all reflections included in the refinement: 0.2277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes