Information card for entry 2235678

Structure parameters

• Common name: 8-<i>O</i>-Ethylyunaconitine
• Chemical name: (1α,3α,6α,8β,13β,14α,16β)-20-ethyl-8-ethoxy-3,13-dihydroxy-1,6,16- trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate
• Formula: C35 H51 N O10
• Calculated formula: C35 H51 N O10
• SMILES: O([C@H]1C[C@@H](O)[C@@]2([C@H]3[C@@H](OC)[C@@H]4[C@]5(OCC)[C@@H]6[C@H]([C@]13[C@@H]4N(C2)CC)C[C@@](O)([C@@H]6OC(=O)c1ccc(OC)cc1)[C@@H](OC)C5)COC)C
• Title of publication: 8-<i>O</i>-Ethylyunaconitine from the roots of <i>Aconitum carmichaeli</i> Debx.
• Authors of publication: Wu, San-Lin; Liu, Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2238
• a: 10.0176 ± 0.0004 Å
• b: 11.7075 ± 0.0005 Å
• c: 14.3449 ± 0.0005 Å
• α: 90°
• β: 92.528 ± 0.003°
• γ: 90°
• Cell volume: 1680.75 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes