Information card for entry 4129933

Structure parameters

• Formula: C21 H25 B O2
• Calculated formula: C21 H25 B O2
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C(\c1ccccc1)c1ccc(cc1)C
• Title of publication: Borylation of Olefin C-H Bond via Aryl to Vinyl Palladium 1,4-Migration.
• Authors of publication: Hu, Tian-Jiao; Zhang, Ge; Chen, Ya-Heng; Feng, Chen-Guo; Lin, Guo-Qiang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 9
• Pages of publication: 2897 - 2900
• a: 14.969 ± 0.002 Å
• b: 6.2857 ± 0.0009 Å
• c: 20.527 ± 0.003 Å
• α: 90°
• β: 104.684 ± 0.003°
• γ: 90°
• Cell volume: 1868.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0714
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No