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Information card for entry 2311290
Preview
| Coordinates | 2311290.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | vortioxetine |
|---|---|
| Chemical name | 1-{2-[(2,4-Dimethylphenyl)sulfanyl]phenyl}piperazine |
| Formula | C18 H22 N2 S |
| Calculated formula | C18 H22 N2 S |
| SMILES | c1(ccc(cc1C)C)Sc1ccccc1N1CCNCC1 |
| Title of publication | Crystal structures of vortioxetine and its methanol monosolvate. |
| Authors of publication | Zhou, Xin-Bo; Gu, Jian-Ming; Sun, Meng-Ying; Hu, Xiu-Rong; Wu, Su-Xiang |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | Pt 8 |
| Pages of publication | 883 - 885 |
| a | 7.616 ± 0.0004 Å |
| b | 8.3267 ± 0.0005 Å |
| c | 13.9011 ± 0.0007 Å |
| α | 84.999 ± 0.002° |
| β | 77.631 ± 0.001° |
| γ | 74.347 ± 0.002° |
| Cell volume | 828.75 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1086 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1269 |
| Weighted residual factors for all reflections included in the refinement | 0.1852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311290.cif |
| 245763 | 2019-12-25 | cif/ Adding structures of 2311290, 2311291 via cif-deposit CGI script. |
2311290.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.