Information card for entry 2009954

Structure parameters

• Chemical name: 4-amino-1,6-dihydro-1-methyl-2-methoxy-5-nitroso-6-oxopyrimidine monohydrate
• Formula: C6 H10 N4 O4
• Calculated formula: C6 H10 N4 O4
• SMILES: COc1nc(N)c(c(=O)n1C)N=O.O
• Title of publication: 4-Amino-2-methylthio-6-oxo-1,6-dihydropyrimidine and its 1-methyl derivative and 4-amino-2-methoxy-1-methyl-6-oxo-1,6-dihydropyrimidine and its 5-nitroso derivative
• Authors of publication: Low, John N.; Scrimgeour, Sheelagh N.; Egglishaw, Clare; Howie, R. Alan; Moreno-Carretero, Miguel N.; Hueso-Ureña, Francisco
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 1329 - 1333
• a: 7.415 ± 0.002 Å
• b: 7.419 ± 0.003 Å
• c: 8.759 ± 0.003 Å
• α: 92.24 ± 0.03°
• β: 92.55 ± 0.03°
• γ: 69.21 ± 0.03°
• Cell volume: 449.9 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.047
• Goodness-of-fit parameter for significantly intense reflections: 3.92
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No