Information card for entry 4101492

Structure parameters

• Formula: C12 H16 Br N O3
• Calculated formula: C12 H16 Br N O3
• SMILES: Br[C@H]1C=C[C@H]2C[C@@H]1N(C2=O)C(=O)OC(C)(C)C.Br[C@@H]1C=C[C@@H]2C[C@H]1N(C2=O)C(=O)OC(C)(C)C
• 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: 8.137 ± 0.005 Å
• b: 9.213 ± 0.006 Å
• c: 9.283 ± 0.006 Å
• α: 71.34 ± 0.009°
• β: 87.737 ± 0.009°
• γ: 73.338 ± 0.009°
• Cell volume: 630.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No