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Information card for entry 2023274
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| Coordinates | 2023274.cif |
|---|---|
| Structure factors | 2023274.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Amino-2-oxo-2,3-dihydropyrimidin-1-ium 3-carboxypyridine-2-carboxylate |
|---|---|
| Formula | C11 H10 N4 O5 |
| Calculated formula | C11 H10 N4 O5 |
| Title of publication | A salt from biologically active compounds pyridine-2,3-dicarboxylic (quinolinic) acid and cytosine. |
| Authors of publication | Książkiewicz, Olga |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 11 |
| Pages of publication | 742 - 747 |
| a | 3.6374 ± 0.0001 Å |
| b | 11.3412 ± 0.0004 Å |
| c | 26.751 ± 0.0008 Å |
| α | 90° |
| β | 92.162 ± 0.003° |
| γ | 90° |
| Cell volume | 1102.76 ± 0.06 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0532 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1251 |
| Weighted residual factors for all reflections included in the refinement | 0.1268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296764 (current) | 2024-12-07 | cif/ Updating files of 2023274 Original log message: Adding full bibliography for 2023274.cif. |
2023274.cif 2023274.hkl |
| 295452 | 2024-10-12 | cif/ hkl/ Adding structures of 2023274 via cif-deposit CGI script. |
2023274.cif 2023274.hkl |
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Users of the data should acknowledge the original authors of the
structural data.