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Information card for entry 7247520
Preview
| Coordinates | 7247520.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H19 F N2 O11 |
|---|---|
| Calculated formula | C23 H19 F N2 O11 |
| SMILES | FC1C(=O)NC(=O)N(C=1)C1OCCC1.O1c2c(c(O)cc(O)c2)C(=O)C(O)=C1c1cc(O)c(O)c(O)c1 |
| Title of publication | A novel drug–drug cocrystal of tegafur and myricetin: optimized properties of dissolution and tabletability |
| Authors of publication | Zhang, Min; Gu, Dai-Lin; Zhen, Jian-Feng; Lu, Tong-Bu; Dai, Xia-Lin; Chen, Jia-Mei |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 44 |
| Pages of publication | 6171 - 6179 |
| a | 9.231 ± 0.0002 Å |
| b | 11.1587 ± 0.0002 Å |
| c | 11.8072 ± 0.0002 Å |
| α | 109.53 ± 0.002° |
| β | 108.436 ± 0.002° |
| γ | 100.043 ± 0.002° |
| Cell volume | 1032.67 ± 0.04 Å3 |
| Cell temperature | 152 ± 5 K |
| Ambient diffraction temperature | 152 ± 5 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 | 0.0487 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1259 |
| Weighted residual factors for all reflections included in the refinement | 0.1277 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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 |
|---|---|---|---|
| 288772 (current) | 2024-01-06 | cif/ Updating files of 7247520 Original log message: Adding full bibliography for 7247520.cif. |
7247520.cif |
| 287007 | 2023-10-18 | cif/ Adding structures of 7247520 via cif-deposit CGI script. |
7247520.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.