Information card for entry 4025251

Structure parameters

• Chemical name: (R*)-3-bromo-5-((S*)-1-cyclohexyl-3-oxobutyl)-5H-furan-2-one
• Formula: C14 H19 Br O3
• Calculated formula: C14 H19 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: 6.2821 ± 0.0012 Å
• b: 15.603 ± 0.003 Å
• c: 14.722 ± 0.003 Å
• α: 90°
• β: 101.736 ± 0.002°
• γ: 90°
• Cell volume: 1412.9 ± 0.5 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No