Information card for entry 2228602

Structure parameters

• Common name: Bonvalotidine A acetone solvate
• Chemical name: 5,6β-dihydroxy-1α,14α,16β-trimethoxy-4-methyl-7β,8-methylenedioxy- 20-ethylaconitan-6-yl acetate acetone monosolvate
• Formula: C30 H47 N O9
• Calculated formula: C30 H47 N O9
• SMILES: O([C@H]1CC[C@@]2([C@@]3(O)[C@H](OC(=O)C)[C@]45OCO[C@@]64[C@@H]4[C@H]([C@]13[C@@H]5N(C2)CC)C[C@@H]([C@@H]4OC)[C@@H](OC)C6)C)C.O=C(C)C
• Title of publication: Bonvalotidine A acetone solvate from <i>Delphinium bonvalotii</i> Franch
• Authors of publication: Li, Shu-Hua; Chen, Feng-Zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3319
• a: 8.426 ± 0.0008 Å
• b: 9.5546 ± 0.0007 Å
• c: 35.237 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2836.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes