Information card for entry 4025254

Structure parameters

• Chemical name: (S*)-3-bromo-5-((R*)-1-cyclohexyl-3-oxobutyl)-5-methyl-5H-furan-2-one
• Formula: C15 H21 Br O3
• Calculated formula: C15 H21 Br O3
• SMILES: BrC1=C[C@@]([C@@H](C2CCCCC2)CC(=O)C)(C)OC1=O.BrC1=C[C@]([C@H](C2CCCCC2)CC(=O)C)(C)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: 20.354 ± 0.006 Å
• b: 10.517 ± 0.003 Å
• c: 7.131 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1526.5 ± 0.8 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No