Information card for entry 2018083

Structure parameters

• Chemical name: 2-amino-6-methylpyrimidin-4(3<i>H</i>)-one‒2-amino-6-methylpyrimidin-\ 4(1<i>H</i>)-one‒dimethylacetamide (1/1/1)
• Formula: C14 H23 N7 O3
• Calculated formula: C14 H23 N7 O3
• SMILES: [nH]1c(N)nc(=O)cc1C.n1c(N)[nH]c(=O)cc1C.CC(=O)N(C)C
• Title of publication: Pseudopolymorphs of 2,6-diaminopyrimidin-4-one and 2-amino-6-methylpyrimidin-4-one: one or two tautomers present in the same crystal
• Authors of publication: Gerhardt, Valeska; Tutughamiarso, Maya; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o179 - o187
• a: 7.8763 ± 0.0013 Å
• b: 9.6078 ± 0.0017 Å
• c: 12.3115 ± 0.0019 Å
• α: 108.78 ± 0.013°
• β: 95.194 ± 0.013°
• γ: 99.959 ± 0.013°
• Cell volume: 858 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1331
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1797
• Weighted residual factors for all reflections included in the refinement: 0.2043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.819
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes