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Information card for entry 7240384
Preview
| Coordinates | 7240384.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H13 F N2 O8 |
|---|---|
| Calculated formula | C11 H13 F N2 O8 |
| SMILES | FC1=CNC(=O)NC1=O.Oc1cc(ccc1O)C(=O)O.O.O |
| Title of publication | Modulating the solubility and pharmacokinetic property of 5-fluorouracil via cocrystals |
| Authors of publication | Dai, Xia-Lin; Wu, Chao; Li, Jin-Hui; Liu, Lian-Chao; He, Xin; Lu, Tong-Bu; Chen, Jia-Mei |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 7.2314 ± 0.0004 Å |
| b | 9.9761 ± 0.0006 Å |
| c | 10.2732 ± 0.0005 Å |
| α | 103.754 ± 0.005° |
| β | 102.275 ± 0.005° |
| γ | 108.186 ± 0.005° |
| Cell volume | 650.04 ± 0.07 Å3 |
| Cell temperature | 150 ± 10 K |
| Ambient diffraction temperature | 150 ± 10 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 | 0.0484 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0988 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240384.cif |
| 251114 | 2020-04-24 | cif/ Adding structures of 7240383, 7240384, 7240385 via cif-deposit CGI script. |
7240384.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.