Information card for entry 4025253

Structure parameters

• Chemical name: (R*)-3-bromo-5-((2S*,3S*)-5-oxo-2-phenylhexan-3-yl)-5H-furan-2-one
• Formula: C16 H17 Br O3
• Calculated formula: C16 H17 Br O3
• SMILES: BrC1=C[C@H](OC1=O)[C@H]([C@@H](C)c1ccccc1)CC(=O)C.BrC1=C[C@@H](OC1=O)[C@@H]([C@H](C)c1ccccc1)CC(=O)C
• Title of publication: Highly Effective Vinylogous Mukaiyama-Michael Reaction Catalyzed by Silyl Methide Species Generated from 1,1,3,3-Tetrakis(trifluoromethanesulfonyl)propane
• Authors of publication: Arata Takahashi; Hikaru Yanai; Min Zhang; Takaaki Sonoda; Masaaki Mishima; Takeo Taguchi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1259 - 1265
• a: 21.609 ± 0.004 Å
• b: 8.9577 ± 0.0016 Å
• c: 15.245 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2950.9 ± 1 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No