Information card for entry 7060268

Structure parameters

• Formula: C25 H32 N2 O4 S2
• Calculated formula: C25 H32 N2 O4 S2
• SMILES: C1[NH2+]CCN(C1)c1ccccc1Sc1c(cc(cc1)C)C.O=S(=O)([O-])c1ccc(cc1)C.O
• Title of publication: Pharmaceutical salt and salt hydrates of vortioxetine with sulfonic acid to ameliorate the solubility and hygroscopicity via the charge-assisted hydrogen bond assembly
• Authors of publication: Du, Rongkai; Xu, Juan; Li, Jing; Zhang, Lei; Ning, Lifeng; Li, Shan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 1474 - 1481
• a: 17.9047 ± 0.0013 Å
• b: 6.402 ± 0.0004 Å
• c: 23.403 ± 0.002 Å
• α: 90°
• β: 110.612 ± 0.009°
• γ: 90°
• Cell volume: 2510.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No