Information card for entry 4120844

Structure parameters

• Formula: C24 H31 Br2 N O5
• Calculated formula: C24 H31 Br2 N O5
• SMILES: BrC1=CN(C(=O)[C@@]2(CCC(=O)[C@@H]([C@@H]2C1)[C@H]1[C@H]2[C@@H](Br)CC(=C)[C@@H](C1)[C@@H]2OC)C(=O)OC)CC.BrC1=CN(C(=O)[C@]2(CCC(=O)[C@H]([C@H]2C1)[C@@H]1[C@@H]2[C@H](Br)CC(=C)[C@H](C1)[C@H]2OC)C(=O)OC)CC
• 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: 12.855 ± 0.003 Å
• b: 11.319 ± 0.002 Å
• c: 17.342 ± 0.004 Å
• α: 90°
• β: 108.73 ± 0.03°
• γ: 90°
• Cell volume: 2389.7 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No