Information card for entry 4131640

Structure parameters

• Formula: C29 H22 N4 O11
• Calculated formula: C29 H22 N4 O11
• SMILES: c1ccccc1COC(=O)N1O[C@@H]2C=C[C@H]1[C@@H](/C2=N/OC(=O)c1ccc(cc1)N(=O)=O)COC(=O)c1ccc(cc1)N(=O)=O.c1ccccc1COC(=O)N1O[C@H]2C=C[C@@H]1[C@H](/C2=N/OC(=O)c1ccc(cc1)N(=O)=O)COC(=O)c1ccc(cc1)N(=O)=O
• 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: 16.461 ± 0.003 Å
• b: 12.567 ± 0.002 Å
• c: 12.991 ± 0.002 Å
• α: 90°
• β: 99.176 ± 0.011°
• γ: 90°
• Cell volume: 2653 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0711
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No