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Information card for entry 7216063
Preview
| Coordinates | 7216063.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3-Oxauracil |
|---|---|
| Chemical name | 3-Oxauracil |
| Formula | C4 H3 N O3 |
| Calculated formula | C4 H3 N O3 |
| SMILES | N1C(=O)OC(=O)C=C1 |
| 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 | 7.7407 ± 0.0002 Å |
| b | 5.5405 ± 0.0001 Å |
| c | 10.4926 ± 0.0002 Å |
| α | 90° |
| β | 103.643 ± 0.001° |
| γ | 90° |
| Cell volume | 437.303 ± 0.016 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0324 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0822 |
| Weighted residual factors for all reflections included in the refinement | 0.0849 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| 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. |
7216063.cif |
| 114329 | 2014-05-23 | cif/ Adding structures of 7216063, 7216064, 7216065 via cif-deposit CGI script. |
7216063.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.