Information card for entry 2231474

Structure parameters

• Chemical name: <i>N</i>-(2-Amino-4,6-dihydroxypyrimidin-5-yl)acetamide dihydrate
• Formula: C6 H12 N4 O5
• Calculated formula: C6 H12 N4 O5
• SMILES: O.[nH]1c([nH+]c(=O)c(NC(=O)C)c1[O-])N.O
• Title of publication: <i>N</i>-(2-Amino-4,6-dihydroxypyrimidin-5-yl)acetamide dihydrate
• Authors of publication: Zhang, Xiao-Min; Zhou, Hui-Liang; Hu, Qi-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2526
• a: 9.5501 ± 0.0012 Å
• b: 12.2161 ± 0.0013 Å
• c: 8.5324 ± 0.0008 Å
• α: 90°
• β: 98.708 ± 0.001°
• γ: 90°
• Cell volume: 983.96 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0717
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes