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Information card for entry 1562114
Preview
| Coordinates | 1562114.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 5-Fluorouracil Ferulic Acid Hydrate |
|---|---|
| Chemical name | 5-Fluoropyrimidine-2,4(1H,3H)-dione 3-(4-Hydroxy-3-methoxyphenyl)acrylic acid Hydrate |
| Formula | C14 H15 F N2 O7 |
| Calculated formula | C14 H15 F N2 O7 |
| SMILES | FC1=CNC(=O)NC1=O.O=C(O)/C=C/c1cc(OC)c(O)cc1.O |
| Title of publication | Supramolecular self-assembly and perfected in vitro/vivo property of 5-fluorouracil and ferulic acid on the strength of double optimized strategy: the first 5-fluorouracial-phenolic acid nutraceutical cocrystal with synergistic antitumor efficacy |
| Authors of publication | Yu, Yue-Ming; Niu, Yuan-Yuan; Wang, Ling-Yang; Li, Yan-Tuan; Wu, Zhi-Yong; Yan, Cui-Wei |
| Journal of publication | The Analyst |
| Year of publication | 2021 |
| Journal volume | 146 |
| Journal issue | 8 |
| Pages of publication | 2506 - 2519 |
| a | 7.6479 ± 0.0004 Å |
| b | 6.3464 ± 0.0003 Å |
| c | 30.7977 ± 0.0016 Å |
| α | 90° |
| β | 94.502 ± 0.002° |
| γ | 90° |
| Cell volume | 1490.2 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0784 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.0994 |
| Weighted residual factors for all reflections included in the refinement | 0.1123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1562114.cif |
| 264559 | 2021-04-27 | cif/ Adding structures of 1562114 via cif-deposit CGI script. |
1562114.cif |
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Users of the data should acknowledge the original authors of the
structural data.