Information card for entry 7108902

Structure parameters

• Formula: C16 H31 N2 O8 P
• Calculated formula: C16 H31 N2 O8 P
• SMILES: P(=O)(O)(O)[O-].[NH3+][C@@H]1[C@@H](NC(=O)C)[C@H](OC(CC)CC)C=C(C1)C(=O)OCC
• Title of publication: The elusive crystal structure of the neuraminidase inhibitor Tamiflu (oseltamivir phosphate): molecular details of action
• Authors of publication: Pance Naumov; Nobuhiro Yasuda; Wael M. Rabeh; Joel Bernstein
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 19
• Pages of publication: 1948 - 1950
• a: 23.784 ± 0.0006 Å
• b: 24.4109 ± 0.0006 Å
• c: 7.39788 ± 0.00015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4295.13 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.83073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No