Information card for entry 4129347

Structure parameters

• Common name: 20120034
• Formula: C17 H27 B Br N O2
• Calculated formula: C17 H27 B Br N O2
• SMILES: Brc1cccc([C@H](C(=O)OC(C)(C)C)[BH2][N]2(C)CCCC2)c1
• Title of publication: Rhodium(I)-catalyzed asymmetric carbene insertion into B-H bonds: highly enantioselective access to functionalized organoboranes.
• Authors of publication: Chen, Diao; Zhang, Xu; Qi, Wei-Yi; Xu, Bin; Xu, Ming-Hua
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 16
• Pages of publication: 5268 - 5271
• a: 10.7398 ± 0.0008 Å
• b: 12.4581 ± 0.0009 Å
• c: 14.3472 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1919.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1904
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.2006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No