Information card for entry 4037295

Structure parameters

• Formula: C29 H25 Br O3 Si
• Calculated formula: C29 H25 Br O3 Si
• SMILES: Brc1c([C@H](O[Si](c2ccccc2)(c2ccccc2)c2ccccc2)C(=C)C(=O)OC)cccc1
• Title of publication: Organocatalytic Enantioselective Allylic Etherification of Morita-Baylis-Hillman Carbonates and Silanols.
• Authors of publication: Liu, Hui-Li; Xie, Ming-Sheng; Qu, Gui-Rong; Guo, Hai-Ming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 20
• Pages of publication: 10035 - 10042
• a: 10.545 ± 0.002 Å
• b: 12.431 ± 0.003 Å
• c: 19.567 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2564.9 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0695
• 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