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Information card for entry 7240383
Preview
| Coordinates | 7240383.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H9 F N2 O6 |
|---|---|
| Calculated formula | C11 H9 F N2 O6 |
| SMILES | FC1C(=O)NC(=O)NC=1.O=C(O)c1cc(O)cc(O)c1 |
| 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 | 7.8352 ± 0.0006 Å |
| b | 8.9191 ± 0.0007 Å |
| c | 9.4663 ± 0.0007 Å |
| α | 111.55 ± 0.007° |
| β | 107.076 ± 0.007° |
| γ | 100.662 ± 0.006° |
| Cell volume | 555.34 ± 0.09 Å3 |
| Cell temperature | 150.01 ± 0.1 K |
| Ambient diffraction temperature | 150.01 ± 0.1 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 | 0.093 |
| Residual factor for significantly intense reflections | 0.09 |
| Weighted residual factors for significantly intense reflections | 0.2227 |
| Weighted residual factors for all reflections included in the refinement | 0.2295 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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 |
|---|---|---|---|
| 251114 (current) | 2020-04-24 | cif/ Adding structures of 7240383, 7240384, 7240385 via cif-deposit CGI script. |
7240383.cif |
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Users of the data should acknowledge the original authors of the
structural data.