Information card for entry 4131643

Structure parameters

• Formula: C33 H35 N O7 Si
• Calculated formula: C33 H35 N O7 Si
• SMILES: [Si](c1ccccc1)(c1ccccc1)(OC[C@@]12ON([C@]([C@]3(OC3)C1=O)(CO)C=C2)C(=O)OCc1ccccc1)C(C)(C)C.[Si](c1ccccc1)(c1ccccc1)(OC[C@]12ON([C@@]([C@@]3(OC3)C1=O)(CO)C=C2)C(=O)OCc1ccccc1)C(C)(C)C
• Title of publication: Highly Functionalized Tricyclic Oxazinanones via Pairwise Oxidative Dearomatization and N-Hydroxycarbamate Dehydrogenation: Molecular Diversity Inspired by Tetrodotoxin.
• Authors of publication: Good, Steffen N.; Sharpe, Robert J.; Johnson, Jeffrey S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 36
• Pages of publication: 12422 - 12425
• a: 9.9577 ± 0.0006 Å
• b: 9.9793 ± 0.0007 Å
• c: 16.4948 ± 0.001 Å
• α: 78.033 ± 0.003°
• β: 88.852 ± 0.003°
• γ: 69.725 ± 0.003°
• Cell volume: 1501.73 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.042
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No