Information card for entry 2003563

Structure parameters

• Common name: Berberine Chloride tetrahydrate
• Formula: C20 H26 Cl N O8
• Calculated formula: C20 H26 Cl N O8
• SMILES: c12c(cc3c(c1)CC[n+]1c3cc3c(c1)c(OC)c(OC)cc3)OCO2.O.O.O.O.[Cl-]
• Title of publication: Five Salts of Berberine
• Authors of publication: Kariuki, B. M.; Jones, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 6
• Pages of publication: 1234 - 1240
• a: 7.029 ± 0.002 Å
• b: 11.598 ± 0.003 Å
• c: 13.172 ± 0.02 Å
• α: 103.85 ± 0.02°
• β: 89.14 ± 0.02°
• γ: 95.87°
• Cell volume: 1037.1 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1273
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections: 0.2214
• Weighted residual factors for significantly intense reflections: 0.1947
• Goodness-of-fit parameter for all reflections: 0.98
• Goodness-of-fit parameter for significantly intense reflections: 1.238
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No