Information card for entry 2020578

Structure parameters

• Chemical name: Pyrimidine-2,4-diamine‒1-methylpyrrolidin-2-one (1/1)
• Formula: C9 H15 N5 O
• Calculated formula: C9 H15 N5 O
• SMILES: n1c(N)nc(N)cc1.N1(C)C(=O)CCC1
• Title of publication: One barbiturate and two solvated thiobarbiturates containing the triply hydrogen-bonded <i>ADA</i>/<i>DAD</i> synthon, plus one ansolvate and three solvates of their coformer 2,4-diaminopyrimidine
• Authors of publication: Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 9
• a: 7.387 ± 0.0006 Å
• b: 24.8978 ± 0.0013 Å
• c: 11.5485 ± 0.0008 Å
• α: 90°
• β: 98.824 ± 0.006°
• γ: 90°
• Cell volume: 2098.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0634
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes