Information card for entry 2021832

Structure parameters

• Chemical name: 5,6-Dihydro-9,10-dimethoxybenzo[<i>g</i>][1,3]benzodioxolo[5,6-<i>a</i>]quinolizinium 2-[2-(2,6-dichloroanilino)phenyl]acetate dichloromethane hemisolvate dihydrate
• Formula: C34.5 H33 Cl3 N2 O8
• Calculated formula: C34.5 H33 Cl3 N2 O8
• Title of publication: Five solvates of a multicomponent pharmaceutical salt formed by berberine and diclofenac
• Authors of publication: Sun, Wei; Zuo, Limin; Zhao, Ting; Zhu, Zhiling; Shan, Guangzhi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 12
• a: 24.0513 ± 0.0003 Å
• b: 7.23787 ± 0.00008 Å
• c: 37.2921 ± 0.0004 Å
• α: 90°
• β: 93.1167 ± 0.001°
• γ: 90°
• Cell volume: 6482.21 ± 0.13 ų
• Cell temperature: 114 ± 5 K
• Ambient diffraction temperature: 114 ± 5 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes