Information card for entry 7060267

Structure parameters

• Formula: C25 H30 N2 O3 S2
• Calculated formula: C25 H30 N2 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: 6.3667 ± 0.0004 Å
• b: 17.6099 ± 0.0015 Å
• c: 23.2688 ± 0.0015 Å
• α: 71.121 ± 0.007°
• β: 86.114 ± 0.005°
• γ: 87.188 ± 0.006°
• Cell volume: 2461.8 ± 0.3 ų
• Cell temperature: 373 ± 0.3 K
• Ambient diffraction temperature: 373 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.268
• Residual factor for significantly intense reflections: 0.1815
• Weighted residual factors for significantly intense reflections: 0.4551
• Weighted residual factors for all reflections included in the refinement: 0.5054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.393
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No