Information card for entry 2230526

Structure parameters

• Common name: Neoline
• Chemical name: (1α,6α,14α,16β)-<i>N</i>-ethyl-6,16- dimethoxy-4-methoxymethylaconitane-1,8,14-triol
• Formula: C24 H39 N O6
• Calculated formula: C24 H39 N O6
• SMILES: COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O
• Title of publication: Neoline from <i>Aconitum flavum</i> Hand
• Authors of publication: Liu, Wei; Gou, Xiong-Jun; Song, Qin; Chen, Feng-Zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1435
• a: 9.5423 ± 0.0006 Å
• b: 13.4727 ± 0.0009 Å
• c: 18.4251 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2368.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1696
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes