Information card for entry 2227839

Structure parameters

• Common name: hypaconitine
• Chemical name: 8β-Acetoxy-14α-benzoyloxy-<i>N</i>-methyl-13β,15α-dihydroxy- 1α,6α,16β-trimethoxy-4β-(methoxymethyl)aconitane
• Formula: C33 H45 N O10
• Calculated formula: C33 H45 N O10
• SMILES: COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC(=O)C)OC
• Title of publication: 8β-Acetoxy-14α-benzoyloxy-<i>N</i>-methyl-13β,15α-dihydroxy-1α,6α,16β-trimethoxy-4β-(methoxymethyl)aconitane: hypaconitine isolated from `fuzi'
• Authors of publication: Zheng, Ling-Li; Li, Yan; Zi, Tie-Ying; Yuan, Ming-Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2787 - o2788
• a: 12.457 ± 0.002 Å
• b: 15.689 ± 0.003 Å
• c: 15.771 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3082.3 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes