Information card for entry 2311291

Structure parameters

• Chemical name: 1-{2-[(2,4-Dimethylphenyl)sulfanyl]phenyl}piperazine methanol monosolvate
• Formula: C19 H26 N2 O S
• Calculated formula: C19 H26 N2 O S
• SMILES: C1CN(CCN1)c1ccccc1Sc1c(cc(cc1)C)C.CO
• 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: 13.21 ± 0.0007 Å
• b: 18.15 ± 0.0009 Å
• c: 8.1746 ± 0.0004 Å
• α: 90°
• β: 104.378 ± 0.002°
• γ: 90°
• Cell volume: 1898.57 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No