Information card for entry 7058202

Structure parameters

• Formula: C26 H27 N O7 S
• Calculated formula: C26 H27 N O7 S
• Title of publication: Assembly of three pharmaceutical salts/cocrystals of tetrahydroberberine with sulfophenyl acids: improving the properties by formation of charge-assisted hydrogen bonds
• Authors of publication: Liu, Lixin; Zou, Dongyu; Zhang, Yunan; Zhang, Dajun; Zhang, Yu; Zhang, Qiang; Wang, Jian; Zeng, Shaoyu; Wang, Conggang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 12
• Pages of publication: 4886
• a: 8.1697 ± 0.0018 Å
• b: 14.797 ± 0.004 Å
• c: 19.644 ± 0.005 Å
• α: 90°
• β: 96.45 ± 0.02°
• γ: 90°
• Cell volume: 2359.7 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.256
• Residual factor for significantly intense reflections: 0.1185
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No