Information card for entry 2009617

Structure parameters

• Chemical name: 6-amino-2-methoxy-3-methyl-5-[(E)-1,2-dicarbomethoxyvinyl]pyrimidin-4-(3H)- one
• Formula: C12 H15 N3 O6
• Calculated formula: C12 H15 N3 O6
• SMILES: COC(=O)/C=C(\c1c(N)nc(n(c1=O)C)OC)C(=O)OC
• Title of publication: 6-Amino-5-[(<i>E</i>)-1,2-bis(methoxycarbonyl)vinyl]-2-methoxy-3-methylpyrimidin-4(3<i>H</i>)-one
• Authors of publication: Low, John N.; Egglishaw, Clare; Ferguson, George; Cobo, Justo; Garcia, Celeste; Melguizo, Manuel; Nogueras, Manuel; Sanchez, Adolfo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 4
• Pages of publication: 585 - 587
• a: 7.4731 ± 0.0007 Å
• b: 10.8843 ± 0.0008 Å
• c: 9.0286 ± 0.0006 Å
• α: 90°
• β: 112.992 ± 0.007°
• γ: 90°
• Cell volume: 676.04 ± 0.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.045
• Goodness-of-fit parameter for significantly intense reflections: 1.25
• Diffraction radiation wavelength: 0.71067 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No