Information card for entry 4125300

Structure parameters

• Formula: C22 H28 B N O4
• Calculated formula: C22 H28 B N O4
• SMILES: O1[B](OC(C1(C)C)(C)C)[C@@]1([C@H]2C(=O)N(C(=O)[C@H]2[C@H](C=C1)c1ccccc1)C)C.O1[B](OC(C1(C)C)(C)C)[C@]1([C@@H]2C(=O)N(C(=O)[C@@H]2[C@@H](C=C1)c1ccccc1)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: 7.1599 ± 0.0003 Å
• b: 17.614 ± 0.0008 Å
• c: 33.0261 ± 0.0015 Å
• α: 90°
• β: 90.955 ± 0.002°
• γ: 90°
• Cell volume: 4164.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.036
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No