Information card for entry 2107970

Structure parameters

• Formula: C22 H33 N3 O6 S
• Calculated formula: C22 H33 N3 O6 S
• SMILES: C1CN(CC[NH2+]1)c1ccccc1Sc1c(cc(cc1)C)C.C(=O)(C[C@@H](C(=O)[O-])[NH3+])[O-].O.O
• Title of publication: Structures and physicochemical properties of vortioxetine salts
• Authors of publication: Zhou, Xinbo; Hu, Xiurong; Wu, Suxiang; Ye, Jiali; Sun, Mengying; Gu, Jianming; Zhu, Jianrong; Zhang, Zhongliang
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 723 - 732
• a: 8.3052 ± 0.0005 Å
• b: 6.1117 ± 0.0003 Å
• c: 23.7414 ± 0.0013 Å
• α: 90°
• β: 93.652 ± 0.002°
• γ: 90°
• Cell volume: 1202.64 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No