Information card for entry 2240907

Structure parameters

• Common name: Sepaconitine
• Chemical name: (1α,14α,16β)-20-Ethyl-8,9,10-trihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-aminobenzoate
• Formula: C30 H42 N2 O8
• Calculated formula: C30 H42 N2 O8
• Title of publication: Crystal structure of sepaconitine, a C~19~-diterpenoid alkaloid from the roots of <i>Aconitum sinomontanum</i> Nakai
• Authors of publication: Shi, Xin-Wei; Lu, Qiang-Qiang; Zhou, Jun-Hui; Cui, Xin-Ai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o550 - o551
• a: 9.6917 ± 0.0005 Å
• b: 16.051 ± 0.0007 Å
• c: 18.3549 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2855.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0548
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes