Information card for entry 1570695

Structure parameters

• Formula: C20 H28 B N O2
• Calculated formula: C20 H28 B N O2
• SMILES: O1C(C(OB1C(=C\c1ccccc1CC#N)/CCCC)(C)C)(C)C
• Title of publication: Ligand-controlled regiodivergent Ni-catalyzed <i>trans</i>-hydroboration/carboboration of internal alkynes with B₂pin₂.
• Authors of publication: Chen, Zunsheng; Nie, Biao; Li, Xiaoning; Liu, Teng; Li, Chunsheng; Huang, Jiuzhong
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 2236 - 2242
• a: 14.9832 ± 0.0005 Å
• b: 9.6904 ± 0.0004 Å
• c: 13.4858 ± 0.0004 Å
• α: 90°
• β: 100.376 ± 0.003°
• γ: 90°
• Cell volume: 1926.03 ± 0.12 ų
• Cell temperature: 166 ± 20 K
• Ambient diffraction temperature: 166 ± 20 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: 0.0795
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No