Information card for entry 2016553

Structure parameters

• Chemical name: 6-amino-3-methyl-2-(morpholin-4-yl)-5-nitrosopyrimidin-4(3H)-one
• Formula: C9 H13 N5 O3
• Calculated formula: C9 H13 N5 O3
• SMILES: O=c1n(c(nc(N)c1N=O)N1CCOCC1)C
• Title of publication: Hydrogen-bonded sheet structures in neutral, anionic and hydrated 6-amino-2-(morpholin-4-yl)-5-nitrosopyrimidines
• Authors of publication: Orozco, Fabían; Insuasty, Braulio; Low, John N.; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o220 - o225
• a: 8.9122 ± 0.0006 Å
• b: 11.9051 ± 0.0007 Å
• c: 10.4111 ± 0.0004 Å
• α: 90°
• β: 105.649 ± 0.003°
• γ: 90°
• Cell volume: 1063.68 ± 0.1 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: 0.1084
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes