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Information card for entry 7238320
Preview
| Coordinates | 7238320.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 5-fluoro-1-(3-hydroxypropyl)pyrimidine-2,4(1H,3H)-dione |
|---|---|
| Chemical name | 5-fluoro-1-(3-hydroxypropyl)pyrimidine-2,4(1H,3H)-dione |
| Formula | C7 H9 F N2 O3 |
| Calculated formula | C7 H9 F N2 O3 |
| Title of publication | Experimental and theoretical study of uracil derivatives: the crucial role of weak fluorine–fluorine noncovalent interactions |
| Authors of publication | Barceló-Oliver, Miquel; Estarellas, Carolina; García-Raso, Angel; Terrón, Angel; Frontera, Antonio; Quiñonero, David; Mata, Ignasi; Molins, Elies; Deyà, Pere M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 11 |
| Pages of publication | 3758 |
| a | 5.021 ± 0.0005 Å |
| b | 13.128 ± 0.0011 Å |
| c | 13.2385 ± 0.0012 Å |
| α | 105.164 ± 0.007° |
| β | 98.715 ± 0.008° |
| γ | 100.835 ± 0.008° |
| Cell volume | 808.48 ± 0.14 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.116 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.1697 |
| Weighted residual factors for all reflections included in the refinement | 0.1846 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.135 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7238320.cif |
| 244116 | 2019-11-28 | cif/ Adding structures of 7238320, 7238321 via cif-deposit CGI script. |
7238320.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.