Information card for entry 2018082

Structure parameters

• Chemical name: 2,6-diaminopyrimidin-4-one <i>N</i>-methyl-2-pyrrolidone solvate (3/2)
• Formula: C23 H39 N11 O5
• Calculated formula: C23 H39 N11 O5
• SMILES: n1c(N)[nH]c(=O)cc1N.n1c(N)[nH]c(=O)cc1N.N1(C)C(=O)CCC1.N1(C)C(=O)CCC1.N1(C)C(=O)CCC1
• 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: 8.455 ± 0.0009 Å
• b: 10.0803 ± 0.0009 Å
• c: 17.0735 ± 0.0015 Å
• α: 75.558 ± 0.007°
• β: 78.222 ± 0.008°
• γ: 81.363 ± 0.008°
• Cell volume: 1371.9 ± 0.2 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: 0.1051
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes