Information card for entry 7058203

Structure parameters

• Formula: C27 H27 N O10 S
• Calculated formula: C27 H27 N O10 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: 8.6392 ± 0.0004 Å
• b: 41.645 ± 0.0017 Å
• c: 7.5384 ± 0.0004 Å
• α: 90°
• β: 109.806 ± 0.006°
• γ: 90°
• Cell volume: 2551.7 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1094
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No