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Information card for entry 2240071
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| Coordinates | 2240071.cif |
|---|---|
| Structure factors | 2240071.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240071.cif 2240071.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240071.cif 2240071.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240071.cif 2240071.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240071.cif 2240071.hkl |
| 125283 | 2014-10-12 | cif/ hkl/ Adding structures of 2240071 via cif-deposit CGI script. |
2240071.cif 2240071.hkl |
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Users of the data should acknowledge the original authors of the
structural data.