Information card for entry 2222518

Structure parameters

• Common name: akonifine
• Chemical name: 8β-Acetoxy-14α-benzoyloxy-<i>N</i>-ethyl-3α,10β,13β,15α-tetrahydroxy- 1α,6α,16β-trimethoxy-4β-(methoxymethylene)aconitane
• Formula: C34 H47 N O12
• Calculated formula: C34 H47 N O12
• SMILES: O([C@H]1C[C@@H](O)[C@@]2([C@H]3[C@@H](OC)[C@@H]4[C@]5(OC(=O)C)[C@@H]6[C@](O)([C@]13[C@@H]4N(C2)CC)C[C@@](O)([C@@H]6OC(=O)c1ccccc1)[C@@H](OC)[C@@H]5O)COC)C
• Title of publication: 8β-Acetoxy-14α-benzoyloxy-<i>N</i>-ethyl-3α,10β,13β,15α-tetrahydroxy-1α,6α,16β-trimethoxy-4β-(methoxymethylene)aconitane: aconifine from <i>Aconitum karakolicum Rapaics</i>
• Authors of publication: Tashkhodjaev, Bakhodir; Sultankhodjaev, Mukhlis N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1543 - o1544
• a: 12.0213 ± 0.0003 Å
• b: 15.4938 ± 0.0006 Å
• c: 17.1038 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3185.68 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes