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Information card for entry 7060268
Preview
| Coordinates | 7060268.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H32 N2 O4 S2 |
|---|---|
| Calculated formula | C25 H32 N2 O4 S2 |
| SMILES | C1[NH2+]CCN(C1)c1ccccc1Sc1c(cc(cc1)C)C.O=S(=O)([O-])c1ccc(cc1)C.O |
| Title of publication | Pharmaceutical salt and salt hydrates of vortioxetine with sulfonic acid to ameliorate the solubility and hygroscopicity via the charge-assisted hydrogen bond assembly |
| Authors of publication | Du, Rongkai; Xu, Juan; Li, Jing; Zhang, Lei; Ning, Lifeng; Li, Shan |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2021 |
| Journal volume | 45 |
| Journal issue | 3 |
| Pages of publication | 1474 - 1481 |
| a | 17.9047 ± 0.0013 Å |
| b | 6.402 ± 0.0004 Å |
| c | 23.403 ± 0.002 Å |
| α | 90° |
| β | 110.612 ± 0.009° |
| γ | 90° |
| Cell volume | 2510.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.076 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1066 |
| Weighted residual factors for all reflections included in the refinement | 0.1213 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301852 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
7060268.cif |
| 261746 | 2021-02-05 | cif/ Updating files of 7060266, 7060267, 7060268, 7060269 Original log message: Adding full bibliography for 7060266--7060269.cif. |
7060268.cif |
| 260878 | 2021-01-09 | cif/ Adding structures of 7060266, 7060267, 7060268, 7060269 via cif-deposit CGI script. |
7060268.cif |
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Users of the data should acknowledge the original authors of the
structural data.