Information card for entry 2311290

Structure parameters

• 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 ų
• 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