Information card for entry 2016555

Structure parameters

• Chemical name: 6-amino-2-(morpholin-4-yl)-5-nitrosopyrimidin-4(3H)-one hemihydrate
• Formula: C8 H12 N5 O3.5
• Calculated formula: C8 H12 N5 O3.5
• SMILES: O=C1NC(=NC(N)=C1N=O)N1CCOCC1.O
• 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: 16.421 ± 0.002 Å
• b: 7.3671 ± 0.0012 Å
• c: 17.205 ± 0.004 Å
• α: 90°
• β: 104.794 ± 0.012°
• γ: 90°
• Cell volume: 2012.4 ± 0.6 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: 0.1374
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes