Information card for entry 2003565

Structure parameters

• Common name: Berberine bromide dihydrate
• Formula: C20 H22 Br N O6
• Calculated formula: C20 H22 Br N O6
• SMILES: C1Oc2c(cc3c(c2)c2[n+](CC3)cc3c(c2)ccc(OC)c3OC)O1.O.O.[Br-]
• 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: 21.974 ± 0.003 Å
• b: 7.2 ± 0.007 Å
• c: 26.151 ± 0.003 Å
• α: 90°
• β: 110.18 ± 0.01°
• γ: 90°
• Cell volume: 3883 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1631
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections: 0.0971
• Weighted residual factors for significantly intense reflections: 0.0839
• Goodness-of-fit parameter for all reflections: 0.831
• Goodness-of-fit parameter for significantly intense reflections: 1.189
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No