Information card for entry 2222522

Structure parameters

• Common name: 6-benzoylheteratisine and 1α-Methoxy-6β-benzoyloxy-8β-hydroxy-Δ^13,14^-oxy-Δ^17,19^—<i>N</i>-\ ethylaconanon-14: 6-benzoylheteratisine
• Chemical name: (1α,8β)-6β-Benzoyloxy-6-dehydroxyheteratisine
• Formula: C29 H37 N O6
• Calculated formula: C29 H37 N O6
• SMILES: O([C@H]1CC[C@@]2([C@H]3[C@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(O)[C@@H]6[C@H]([C@]13[C@@H]4N(C2)CC)C[C@@H](OC6=O)CC5)C)C
• Title of publication: (1α,8β)-6β-Benzoyloxy-6-dehydroxyheteratisine from <i>Aconitum zeravschanicum</i>
• Authors of publication: Tashkhodjaev, Bakhodir; Salimov, Bakhodir T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1682 - o1683
• a: 10.039 ± 0.005 Å
• b: 14.107 ± 0.008 Å
• c: 17.512 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2480 ± 2 ų
• Cell temperature: 300 ± 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: 0.1187
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes