Information card for entry 7060266

Structure parameters

• Formula: C24 H29 N3 O3 S2
• Calculated formula: C24 H29 N3 O3 S2
• 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: 15.7632 ± 0.0016 Å
• b: 6.4133 ± 0.0006 Å
• c: 46.61 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4712 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1292
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No