Information card for entry 4025250

Structure parameters

• Chemical name: (R*)-3-bromo-5-((S*)-3-oxo-1-phenylbutyl)furan-2(5H)-one
• Formula: C14 H13 Br O3
• Calculated formula: C14 H13 Br O3
• SMILES: BrC1=C[C@H](OC1=O)[C@@H](CC(=O)C)c1ccccc1.BrC1=C[C@@H](OC1=O)[C@H](CC(=O)C)c1ccccc1
• 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: 6.2196 ± 0.0016 Å
• b: 10.038 ± 0.003 Å
• c: 10.899 ± 0.003 Å
• α: 73.247 ± 0.002°
• β: 85.069 ± 0.003°
• γ: 89.251 ± 0.003°
• Cell volume: 649.1 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No