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Information card for entry 7240385
Preview
| Coordinates | 7240385.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H9 F N2 O6 |
|---|---|
| Calculated formula | C11 H9 F N2 O6 |
| SMILES | C(=O)(c1c(ccc(c1)O)O)O.C1(=O)NC(=O)C(=CN1)F |
| 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 | 9.5121 ± 0.0004 Å |
| b | 5.5084 ± 0.0003 Å |
| c | 21.2993 ± 0.0008 Å |
| α | 90° |
| β | 94.115 ± 0.004° |
| γ | 90° |
| Cell volume | 1113.13 ± 0.09 Å3 |
| Cell temperature | 150 ± 10 K |
| Ambient diffraction temperature | 150 ± 10 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 | 0.0469 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.1121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251114 (current) | 2020-04-24 | cif/ Adding structures of 7240383, 7240384, 7240385 via cif-deposit CGI script. |
7240385.cif |
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Users of the data should acknowledge the original authors of the
structural data.