Information card for entry 2013371

Structure parameters

• Chemical name: 6-Amino-3-methyl-5-nitrosopyrimidine-2,4(1H,3H)-dione
• Formula: C5 H6 N4 O3
• Calculated formula: C5 H6 N4 O3
• SMILES: N1C(=O)N(C)C(=O)C(N=O)=C1N
• Title of publication: 6-Amino-3-methyl-5-nitrosopyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione forms a three-dimensional hydrogen-bonded framework structure
• Authors of publication: Godino Salido, M. Luz; Gutiérrez Valero, M. Dolores; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o340 - o342
• a: 4.9634 ± 0.0003 Å
• b: 11.1829 ± 0.0009 Å
• c: 11.796 ± 0.0008 Å
• α: 90°
• β: 102.665 ± 0.004°
• γ: 90°
• Cell volume: 638.81 ± 0.08 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes