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Information card for entry 1551865
Preview
| Coordinates | 1551865.cif |
|---|---|
| Structure factors | 1551865.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-Methyluracil |
|---|---|
| Formula | C5 H6 N2 O2 |
| Calculated formula | C5 H6 N2 O2 |
| SMILES | O=C1NC(=CC(=O)N1)C |
| Title of publication | 6-Methyluracil: a redetermination of polymorph (II) |
| Authors of publication | Portalone, Gustavo |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | x190861 |
| a | 20.572 ± 0.003 Å |
| b | 3.9052 ± 0.0005 Å |
| c | 14.811 ± 0.003 Å |
| α | 90° |
| β | 110.95 ± 0.02° |
| γ | 90° |
| Cell volume | 1111.2 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0582 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1255 |
| Weighted residual factors for all reflections included in the refinement | 0.1333 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.710689 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551865.cif 1551865.hkl |
| 216500 | 2019-06-22 | cif/ hkl/ Adding structures of 1551865 via cif-deposit CGI script. |
1551865.cif 1551865.hkl |
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Users of the data should acknowledge the original authors of the
structural data.