Information card for entry 7060269

Structure parameters

• Formula: C25 H30 N2 O7 S2
• Calculated formula: C25 H30 N2 O7 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: 7.7358 ± 0.0005 Å
• b: 12.5412 ± 0.0008 Å
• c: 13.7109 ± 0.0008 Å
• α: 94.929 ± 0.005°
• β: 98.64 ± 0.005°
• γ: 104.714 ± 0.005°
• Cell volume: 1261.2 ± 0.14 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 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: 0.0542
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No