Information card for entry 4131642

Structure parameters

• Formula: C33 H37 N O9 Si
• Calculated formula: C33 H37 N O9 Si
• SMILES: [Si](c1ccccc1)(c1ccccc1)(C(C)(C)C)OC[C@@]12C(=O)[C@@]3(OC3)[C@](N(C(=O)OCc3ccccc3)O2)([C@@H](O)[C@H]1O)CO
• 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: 8.7035 ± 0.0018 Å
• b: 8.1115 ± 0.0019 Å
• c: 21.516 ± 0.005 Å
• α: 90°
• β: 98.492 ± 0.015°
• γ: 90°
• Cell volume: 1502.3 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No