Information card for entry 2017407

Structure parameters

• Chemical name: 6-amino-2-dimethylamino-3-methyl-5-nitrosopyrimidin-4(3<i>H</i>)-one monohydrate
• Formula: C7 H13 N5 O3
• Calculated formula: C7 H13 N5 O3
• SMILES: n1c(c(N=O)c(=O)c(c1N(C)C)C)N.O
• Title of publication: A hydrogen-bonded ribbon in 6-amino-3-methyl-5-nitroso-2-(pyrrolidin-1-yl)pyrimidin-4(3<i>H</i>)-one monohydrate and hydrogen-bonded sheets in 6-amino-2-dimethylamino-3-methyl-5-nitrosopyrimidin-4(3<i>H</i>)-one monohydrate
• Authors of publication: Orozco, Fabían; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o549 - o552
• a: 11.8125 ± 0.0006 Å
• b: 7.1372 ± 0.0007 Å
• c: 11.8588 ± 0.0019 Å
• α: 90°
• β: 107.91 ± 0.004°
• γ: 90°
• Cell volume: 951.34 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0821
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes