Information card for entry 4518788

Structure parameters

• Formula: C24 H26 B N O2
• Calculated formula: C24 H26 B N O2
• SMILES: O1C(C(O[B]21[n]1c(C(c3ccccc3)c3c2cccc3)cccc1)(C)C)(C)C
• Title of publication: Development of a Tunable Chiral Pyridine Ligand Unit for Enantioselective Iridium-Catalyzed C‒H Borylation
• Authors of publication: Song, Peidong; Hu, Linlin; Yu, Tao; Jiao, Jiao; He, Yangqing; Xu, Liang; Li, Pengfei
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 7339 - 7349
• a: 7.791 ± 0.002 Å
• b: 10.316 ± 0.003 Å
• c: 13.717 ± 0.004 Å
• α: 72.903 ± 0.004°
• β: 78.602 ± 0.004°
• γ: 70.427 ± 0.004°
• Cell volume: 986.8 ± 0.5 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.1083
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No