Information card for entry 4025252

Structure parameters

• Chemical name: (S*)-3-bromo-5-((R*)-1-cyclohexyl-4,4-dimethyl-3-oxopentyl)-5H-furan-2-one
• Formula: C17 H25 Br O3
• Calculated formula: C17 H25 Br O3
• SMILES: BrC1=C[C@H]([C@H](CC(=O)C(C)(C)C)C2CCCCC2)OC1=O.BrC1=C[C@@H]([C@@H](CC(=O)C(C)(C)C)C2CCCCC2)OC1=O
• 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: 9.477 ± 0.003 Å
• b: 10.226 ± 0.003 Å
• c: 17.617 ± 0.005 Å
• α: 90°
• β: 93.78 ± 0.003°
• γ: 90°
• Cell volume: 1703.6 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No