Information card for entry 4025558

Structure parameters

• Chemical name: (S*)-4-Bromo-5-((1R*,2S*)-1-(tert-butyldimethylsilyloxy)- 2-methylcyclohexyl)furan-2(5H)-one
• Formula: C17 H29 Br O3 Si
• Calculated formula: C17 H29 Br O3 Si
• SMILES: BrC1=CC(=O)O[C@@H]1[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](C)CCCC1.BrC1=CC(=O)O[C@H]1[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCC1
• Title of publication: Carbon Acid Induced Mukaiyama Aldol Type Reaction of Sterically Hindered Ketones
• Authors of publication: Hikaru Yanai; Yasuhiro Yoshino; Arata Takahashi; Takeo Taguchi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5375 - 5378
• a: 16.1308 ± 0.0013 Å
• b: 8.9024 ± 0.0007 Å
• c: 14.1885 ± 0.0011 Å
• α: 90°
• β: 110.177 ± 0.001°
• γ: 90°
• Cell volume: 1912.5 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• 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: 0.0358
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No