Information card for entry 2226340

Structure parameters

• Common name: 3-Deoxyaconitine
• Chemical name: 8β-acetoxy-14α-benzoyloxy-<i>N</i>-ethyl-13β,15α-dihydroxy-1α,6α,16β- trimethoxy-4β-methoxymethyleneaconitane
• Formula: C34 H47 N O10
• Calculated formula: C34 H47 N O10
• SMILES: O(C[C@@]12CC[C@H](OC)[C@]34[C@@H]1[C@@H](OC)[C@H]([C@]1(OC(=O)C)[C@@H]5[C@H]3C[C@@](O)([C@@H]5OC(=O)c3ccccc3)[C@@H](OC)[C@@H]1O)[C@H]4N(C2)CC)C
• Title of publication: 3-Deoxyaconitine from the root of <i>Aconitum Carmichaeli</i> Debx.
• Authors of publication: Gao, Feng; Zhu, Shou-An; Xiong, Shi-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1342
• a: 12.039 ± 0.003 Å
• b: 15.805 ± 0.004 Å
• c: 17.32 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3295.6 ± 1.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.1547
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.2081
• Weighted residual factors for all reflections included in the refinement: 0.2454
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes