Information card for entry 2009952

Structure parameters

• Chemical name: 4-amino-1,6-dihydro-1-methyl-2-methylthio-6-oxopyrimidine
• Formula: C6 H9 N3 O S
• Calculated formula: C6 H9 N3 O S
• SMILES: CSc1nc(N)cc(=O)n1C
• 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: 7.594 ± 0.005 Å
• b: 9.821 ± 0.006 Å
• c: 11.271 ± 0.006 Å
• α: 90°
• β: 109.83 ± 0.04°
• γ: 90°
• Cell volume: 790.8 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.05
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.05
• Goodness-of-fit parameter for significantly intense reflections: 4.27
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No