Information card for entry 4132836

Structure parameters

• Formula: C11 H15 N7 O6
• Calculated formula: C11 H15 N7 O6
• SMILES: O([C@@H]1[C@@H](N=N#N)[C@H](N=N#N)C[C@H]([C@@H]1N(=O)=O)C(=O)OCC)C(=O)C.O([C@H]1[C@H](N=N#N)[C@@H](N=N#N)C[C@@H]([C@H]1N(=O)=O)C(=O)OCC)C(=O)C
• Title of publication: Enantioselective Synthesis of Oseltamivir Phosphate (Tamiflu) via the Iron-Catalyzed Stereoselective Olefin Diazidation.
• Authors of publication: Li, Hongze; Shen, Shou-Jie; Zhu, Cheng-Liang; Xu, Hao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 33
• Pages of publication: 10619 - 10626
• a: 16.0517 ± 0.0002 Å
• b: 8.0441 ± 0.0001 Å
• c: 24.0949 ± 0.0003 Å
• α: 90°
• β: 101.394 ± 0.001°
• γ: 90°
• Cell volume: 3049.85 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No