Information card for entry 2240071

Structure parameters

• Common name: 5-fluoro-cytosinium 3-hydroxypicolinate
• Chemical name: 4-Amino-5-fluoro-2-oxo-2,3-dihydropyrimidin-1-ium 3-hydroxypicolinate
• Formula: C10 H9 F N4 O4
• Calculated formula: C10 H9 F N4 O4
• SMILES: Fc1c([nH+]c(=O)[nH]c1)N.Oc1c(nccc1)C(=O)[O-]
• Title of publication: Crystal structure of 4-amino-5-fluoro-2-oxo-2,3-dihydropyrimidin-1-ium 3-hydroxypyridine-2-carboxylate
• Authors of publication: Kathikeyan, Ammasai; Thomas Muthiah, Packianathan; Perdih, Franc
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 328 - 330
• a: 12.6487 ± 0.0004 Å
• b: 7.0786 ± 0.0002 Å
• c: 23.72 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2123.77 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes