Information card for entry 2019888

Structure parameters

• Common name: Tetrahydroberberine
• Chemical name: 9,10-Dimethoxy-5,8,13,13a-tetrahydro-6<i>H</i>-benzo[<i>g</i>][1,3]benzodioxolo[5,6-<i>a</i>]quinolizine
• Formula: C20 H21 N O4
• Calculated formula: C20 H21 N O4
• SMILES: O1COc2cc3CCN4Cc5c(OC)c(OC)ccc5CC4c3cc12
• Title of publication: Tetrahydroberberine, a pharmacologically active naturally occurring alkaloid
• Authors of publication: Pingali, Subramanya; Donahue, James P.; Payton-Stewart, Florastina
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• a: 10.516 ± 0.003 Å
• b: 14.796 ± 0.005 Å
• c: 10.62 ± 0.003 Å
• α: 90°
• β: 101.986 ± 0.004°
• γ: 90°
• Cell volume: 1616.4 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0732
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes