Information card for entry 2208552

Structure parameters

• Common name: 6,6a,11,12-tetrahydro-8,9-dimethoxy-14H- dioxolo[4',5':7,8]isoquinolino[3,2-a]iosquinoline
• Chemical name: Tetrahydroepiberberine
• Formula: C20 H21 N O4
• Calculated formula: C20 H21 N O4
• SMILES: O1c2c(OC1)ccc1c2CN2[C@H](c3c(cc(OC)c(OC)c3)CC2)C1
• Title of publication: Tetrahydroepiberberine
• Authors of publication: Xiao-Ling Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1271 - o1272
• a: 7.367 ± 0.001 Å
• b: 8.377 ± 0.002 Å
• c: 27.676 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1708 ± 0.6 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes