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Information card for entry 7216065
Preview
| Coordinates | 7216065.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 5-hydroxy-2,4(1H,3H)pyrimidinedione |
|---|---|
| Chemical name | 5-hydroxy-2,4(1H,3H)pyrimidinedione |
| Formula | C4 H4 N2 O3 |
| Calculated formula | C4 H4 N2 O3 |
| SMILES | N1C(=O)NC(=O)C(=C1)O |
| Title of publication | Computational prediction and X-ray determination of the crystal structures of 3-oxauracil and 5-hydroxyuracil—an informal blind test |
| Authors of publication | Copley, Royston C. B.; Deprez, Lucie S.; Lewis, Thomas C.; Price, Sarah L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 69 |
| Pages of publication | 421 |
| a | 4.6195 ± 0.0001 Å |
| b | 7.0493 ± 0.0001 Å |
| c | 7.3452 ± 0.0002 Å |
| α | 88.169 ± 0.001° |
| β | 81.504 ± 0.001° |
| γ | 86.245 ± 0.001° |
| Cell volume | 235.998 ± 0.009 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.1236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180491 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/60. |
7216065.cif |
| 114329 | 2014-05-23 | cif/ Adding structures of 7216063, 7216064, 7216065 via cif-deposit CGI script. |
7216065.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.