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Information card for entry 7060267
Preview
| Coordinates | 7060267.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H30 N2 O3 S2 |
|---|---|
| Calculated formula | C25 H30 N2 O3 S2 |
| SMILES | C1[NH2+]CCN(C1)c1ccccc1Sc1c(cc(cc1)C)C.O=S(=O)([O-])c1ccc(cc1)C |
| 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 | 6.3667 ± 0.0004 Å |
| b | 17.6099 ± 0.0015 Å |
| c | 23.2688 ± 0.0015 Å |
| α | 71.121 ± 0.007° |
| β | 86.114 ± 0.005° |
| γ | 87.188 ± 0.006° |
| Cell volume | 2461.8 ± 0.3 Å3 |
| Cell temperature | 373 ± 0.3 K |
| Ambient diffraction temperature | 373 ± 0.3 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 | 0.268 |
| Residual factor for significantly intense reflections | 0.1815 |
| Weighted residual factors for significantly intense reflections | 0.4551 |
| Weighted residual factors for all reflections included in the refinement | 0.5054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.393 |
| 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. |
7060267.cif |
| 261746 | 2021-02-05 | cif/ Updating files of 7060266, 7060267, 7060268, 7060269 Original log message: Adding full bibliography for 7060266--7060269.cif. |
7060267.cif |
| 260878 | 2021-01-09 | cif/ Adding structures of 7060266, 7060267, 7060268, 7060269 via cif-deposit CGI script. |
7060267.cif |
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Users of the data should acknowledge the original authors of the
structural data.