Information card for entry 4120843

Structure parameters

• Formula: C44 H69 N O7 Si2
• Calculated formula: C44 H69 N O7 Si2
• SMILES: [Si](OC[C@@]12C[C@@H]1[C@H]1[C@@H](OC)[C@@H]2C[C@H]1[C@@H]1C(=CC[C@]2([C@@H]1CCC(=O)N(C2=O)Cc1ccccc1)C(=O)OC)O[Si](C(C)(C)C)(C)C)(C(C)C)(C(C)C)C(C)C.[Si](OC[C@]12C[C@H]1[C@@H]1[C@H](OC)[C@H]2C[C@@H]1[C@H]1C(=CC[C@@]2([C@H]1CCC(=O)N(C2=O)Cc1ccccc1)C(=O)OC)O[Si](C(C)(C)C)(C)C)(C(C)C)(C(C)C)C(C)C
• 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: 7.714 ± 0.0015 Å
• b: 15.131 ± 0.003 Å
• c: 20.518 ± 0.004 Å
• α: 73.44 ± 0.03°
• β: 88.29 ± 0.03°
• γ: 75.53 ± 0.03°
• Cell volume: 2220.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2446
• Residual factor for significantly intense reflections: 0.1886
• Weighted residual factors for significantly intense reflections: 0.4121
• Weighted residual factors for all reflections included in the refinement: 0.4428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No