Information card for entry 4101493

Structure parameters

• Formula: C16 H25 Br Cl2 N2 O5
• Calculated formula: C16 H25 Br Cl2 N2 O5
• SMILES: Br[C@H]1[C@@H](NC(=O)OC(C)(C)C)CC(=C[C@@H]1NC(=O)C)C(=O)OC.ClCCl.Br[C@@H]1[C@H](NC(=O)OC(C)(C)C)CC(=C[C@H]1NC(=O)C)C(=O)OC.ClCCl
• Title of publication: A short enantioselective pathway for the synthesis of the anti-influenza neuramidase inhibitor oseltamivir from 1,3-butadiene and acrylic acid.
• Authors of publication: Yeung, Ying-Yeung; Hong, Sungwoo; Corey, E J
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 19
• Pages of publication: 6310 - 6311
• a: 10.836 ± 0.002 Å
• b: 23.767 ± 0.005 Å
• c: 9.844 ± 0.002 Å
• α: 90°
• β: 122.091 ± 0.003°
• γ: 90°
• Cell volume: 2147.8 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No