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Information card for entry 7246384
Preview
| Coordinates | 7246384.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H10 F N3 O5 |
|---|---|
| Calculated formula | C11 H10 F N3 O5 |
| SMILES | FC1C(NC(=O)NC=1)=[NH2+].O=C([O-])c1cc(O)c(O)cc1 |
| Title of publication | Salification-driven strategy toward the hydrophobic molecular salt of the antifungal drug 5-fluorocytosine and protocatechuic acid with triple-helix structure offers an innovative insight for conquering adverse drug reactions |
| Authors of publication | Bu, Fan-Zhi; Yu, Yue-Ming; Zhang, Lin-Lin; Yan, Cui-Wei; Wu, Zhi-Yong; Li, Yan-Tuan |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 13 |
| Pages of publication | 1951 - 1964 |
| a | 7.4921 ± 0.0002 Å |
| b | 6.3776 ± 0.0001 Å |
| c | 12.2609 ± 0.0003 Å |
| α | 90° |
| β | 106.057 ± 0.002° |
| γ | 90° |
| Cell volume | 562.99 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0232 |
| Residual factor for significantly intense reflections | 0.0231 |
| Weighted residual factors for significantly intense reflections | 0.0621 |
| Weighted residual factors for all reflections included in the refinement | 0.0622 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282320 (current) | 2023-04-04 | cif/ Updating files of 7246384 Original log message: Adding full bibliography for 7246384.cif. |
7246384.cif |
| 281295 | 2023-03-04 | cif/ Adding structures of 7246384 via cif-deposit CGI script. |
7246384.cif |
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Users of the data should acknowledge the original authors of the
structural data.