Information card for entry 2240933

Structure parameters

• Formula: C30 H42 N2 O7
• Calculated formula: C30 H42 N2 O7
• SMILES: [C@@H]1(CC[C@@]2([C@H]3C[C@@H]4[C@@]5([C@@]6([C@H]([C@]13[C@@H]4N(C2)CC)C[C@@H]([C@@H]6OC)[C@H](C5)OC)O)O)OC(=O)c1c(cccc1)N)OC
• Title of publication: Crystal structure of <i>N</i>-deacetyllappaconitine
• Authors of publication: Shi, Xin-Wei; Lu, Qiang-Qiang; Zhou, Jun-Hui; Cui, Xin-Ai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o576 - o577
• a: 11.709 ± 0.0003 Å
• b: 13.204 ± 0.0004 Å
• c: 35.738 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5525.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes