Information card for entry 2107976

Structure parameters

• Formula: C18 H23 Br N2 S
• Calculated formula: C18 H23 Br N2 S
• SMILES: c1(ccc(cc1C)C)Sc1ccccc1N1CC[NH2+]CC1.[Br-]
• 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: 13.0982 ± 0.0008 Å
• b: 18.2551 ± 0.0009 Å
• c: 7.8088 ± 0.0004 Å
• α: 90°
• β: 100.698 ± 0.002°
• γ: 90°
• Cell volume: 1834.7 ± 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: 0.1075
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1493
• 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