Information card for entry 1505226

Structure parameters

• Chemical name: (1S,4R,5R,8S,9S,10R,13S,14S,16S,17S)-11-ethyl-16-methoxy-13- (methoxymethyl)-11-azahexacy-clo[7.7.2.12,5.01,10.03,8.013,17] nonadecane-4,5,8,14,17-pentaol
• Formula: C24 H39 N O8
• Calculated formula: C24 H39 N O8
• SMILES: N1([C@@H]2[C@@H]3C[C@]4(O)[C@]([C@H](O)C[C@H](OC)[C@]24[C@H]2[C@H]4[C@]3(O)C[C@H](OC)[C@@](O)(C2)[C@@H]4O)(COC)C1)CC
• Title of publication: C19-diterpenoid alkaloids from Aconitum hemsleyanum var. circinatum.
• Authors of publication: Gao, Feng; Chen, Qiao-Hong; Wang, Feng-Peng
• Journal of publication: Journal of natural products
• Year of publication: 2007
• Journal volume: 70
• Journal issue: 5
• Pages of publication: 876 - 879
• a: 13.491 ± 0.003 Å
• b: 15.501 ± 0.003 Å
• c: 21.975 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4595.5 ± 1.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.58
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No