Information card for entry 4120845

Structure parameters

• Formula: C30 H42 N2 O6
• Calculated formula: C30 H42 N2 O6
• SMILES: Nc1ccccc1C(=O)O[C@@]12CN(CC)[C@@H]3[C@H]4[C@@]5(O)C[C@H](OC)[C@@H]6[C@H](OC)[C@H]5[C@@H](C6)[C@]3([C@@H](OC)CC1)[C@@H]2C4
• Title of publication: Total Synthesis, Relay Synthesis, and Structural Confirmation of the C18-Norditerpenoid Alkaloid Neofinaconitine
• Authors of publication: Yuan Shi; Jeremy T. Wilmot; Lars Ulrik Nordstrøm; Derek S. Tan; David Y. Gin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 14313 - 14320
• a: 8.8743 ± 0.0014 Å
• b: 14.678 ± 0.002 Å
• c: 11.0685 ± 0.0018 Å
• α: 90°
• β: 110.243 ± 0.002°
• γ: 90°
• Cell volume: 1352.7 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No