Information card for entry 4104255

Structure parameters

• Common name: B259
• Chemical name: (1R,3R,4R,6R)-4,6-Bis(tert-butyldimethylsilyloxy)cyclohexane-1,3-diyl Bis(4-bromobenzoate)
• Formula: C32 H46 Br2 O6 Si2
• Calculated formula: C32 H46 Br2 O6 Si2
• SMILES: [C@H]1(C[C@H]([C@@H](C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)c1ccc(cc1)Br)OC(=O)c1ccc(cc1)Br
• Title of publication: A Method for the Preparation of Differentiatedtrans-1,2-Diol Derivatives with Enantio- and Diastereocontrol
• Authors of publication: Sang Min Lim; Nicholas Hill; Andrew G. Myers
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 5763 - 5765
• a: 7.4443 ± 0.0003 Å
• b: 20.6728 ± 0.0009 Å
• c: 12.0342 ± 0.0005 Å
• α: 90°
• β: 93.972 ± 0.002°
• γ: 90°
• Cell volume: 1847.55 ± 0.13 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No