Information card for entry 4125302

Structure parameters

• Formula: C16 H21 B O2
• Calculated formula: C16 H21 B O2
• SMILES: O1B(\C=C/C=C/c2ccccc2)OC(C1(C)C)(C)C
• Title of publication: Site-Selective and Stereoselective trans-Hydroboration of 1,3-Enynes Catalyzed by 1,4-Azaborine-Based Phosphine-Pd Complex.
• Authors of publication: Xu, Senmiao; Zhang, Yuanzhe; Li, Bo; Liu, Shih-Yuan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 44
• Pages of publication: 14566 - 14569
• a: 8.2753 ± 0.0008 Å
• b: 23.637 ± 0.003 Å
• c: 15.5395 ± 0.0016 Å
• α: 90°
• β: 91.454 ± 0.0018°
• γ: 90°
• Cell volume: 3038.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0907
• 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