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Information card for entry 2243588
Preview
| Coordinates | 2243588.cif |
|---|---|
| Structure factors | 2243588.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5,5-Dichloro-6-hydroxydihydropyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione |
|---|---|
| Formula | C4 H4 Cl2 N2 O3 |
| Calculated formula | C4 H4 Cl2 N2 O3 |
| SMILES | ClC1(Cl)C(O)NC(=O)NC1=O |
| Title of publication | 5,5-Dichloro-6-hydroxydihydropyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione: molecular and crystal structure, Hirshfeld surface analysis and the new route for synthesis with Mg(ReO~4~)~2~ as a new catalyst |
| Authors of publication | Novikov, Anton P.; Ryagin, Sergey N.; Grigoriev, Mikhail S.; Safonov, Alexey V.; German, Konstantin E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 10 |
| Pages of publication | 1557 - 1561 |
| a | 19.9042 ± 0.001 Å |
| b | 6.6243 ± 0.0004 Å |
| c | 10.5636 ± 0.0007 Å |
| α | 90° |
| β | 90.819 ± 0.004° |
| γ | 90° |
| Cell volume | 1392.68 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0711 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections included in the refinement | 0.1029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| 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. |
2243588.cif 2243588.hkl |
| 255927 | 2020-09-05 | cif/ hkl/ Adding structures of 2243588 via cif-deposit CGI script. |
2243588.cif 2243588.hkl |
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Users of the data should acknowledge the original authors of the
structural data.