Information card for entry 7058204

Structure parameters

• Formula: C28 H33 N O8 S
• Calculated formula: C27.9999 H32.9996 N O7.9999 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: 8.2161 ± 0.0005 Å
• b: 11.8768 ± 0.0011 Å
• c: 15.3082 ± 0.0011 Å
• α: 68.593 ± 0.007°
• β: 83.02 ± 0.006°
• γ: 74.648 ± 0.007°
• Cell volume: 1340.59 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 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: 0.0957
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No