Information card for entry 2021834

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 methanol monosolvate
• Formula: C35 H32 Cl2 N2 O7
• Calculated formula: C35 H32 Cl2 N2 O7
• SMILES: O1COc2cc3CC[n+]4cc5c(OC)c(OC)ccc5cc4c3cc12.Clc1c(Nc2ccccc2CC(=O)[O-])c(Cl)ccc1.OC
• 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: 20.8841 ± 0.0007 Å
• b: 7.44641 ± 0.00019 Å
• c: 21.5399 ± 0.0007 Å
• α: 90°
• β: 110.049 ± 0.004°
• γ: 90°
• Cell volume: 3146.71 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes