Information card for entry 2213057

Structure parameters

• Common name: Lappaconitine
• Chemical name: (1S,4S,5S,7S,8S,9S,10S,11S,13R,14S,16S,17R)-20-ethyl-4,8,9-trihydroxy- 1,14,16-trimethoxyacontin-4-yl 2-(acetylamino)benzoate
• Formula: C32 H44 N2 O8
• Calculated formula: C32 H44 N2 O8
• 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)NC(=O)C)OC
• Title of publication: Lappaconitine
• Authors of publication: Wang, Yun-Pu; Sun, Wen-Xiu; Zhang, Ji; Liu, Han-Shi; Wen, Hui-Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1645 - o1647
• a: 10.8279 ± 0.0004 Å
• b: 10.8279 ± 0.0004 Å
• c: 44.2504 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4493 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes