Information card for entry 2006266

Structure parameters

• Chemical name: N-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycine Dihydrate
• Formula: C7 H13 N5 O6
• Calculated formula: C7 H13 N5 O6
• SMILES: N1C(=C(N=O)C(=O)N(C=1NCC(=O)O)C)N.O.O
• Title of publication: <i>N</i>-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycine‒Water (1/2)
• Authors of publication: Low, John N.; Ferguson, George; López, Rafael; Arranz, Paloma; Cobo, Justo; Melguizo, Manuel; Nogueras, Manuel; Sánchez, Adolfo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 890 - 892
• a: 9.2739 ± 0.0013 Å
• b: 16.682 ± 0.002 Å
• c: 14.69 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2272.6 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.121
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections: 0.1205
• Weighted residual factors for significantly intense reflections: 0.1043
• Goodness-of-fit parameter for all reflections: 0.889
• Goodness-of-fit parameter for significantly intense reflections: 1.149
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No