Information card for entry 1570697

Structure parameters

• Formula: C22 H24 B N O2
• Calculated formula: C22 H24 B N O2
• SMILES: O1C(C)(C)C(OB1/C(=C/c1cccc(c1)CC#N)c1ccccc1)(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: 9.6547 ± 0.001 Å
• b: 10.2621 ± 0.0013 Å
• c: 10.6861 ± 0.0015 Å
• α: 102.169 ± 0.011°
• β: 105.217 ± 0.01°
• γ: 103.684 ± 0.01°
• Cell volume: 949.7 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No