Information card for entry 4514748

Structure parameters

• Formula: C30 H36 B N3 O3
• Calculated formula: C30 H36 B N3 O3
• SMILES: O1C(C(OB1[C@H](CC(=O)Nc1c2ncccc2ccc1)[C@H](c1c2c(n(c1)C)cccc2)CC)(C)C)(C)C
• Title of publication: Directed, Palladium(II)-Catalyzed Enantioselective anti-Carboboration of Alkenyl Carbonyl Compounds
• Authors of publication: Liu, Zhen; Li, Xiaohan; Zeng, Tian; Engle, Keary M.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 3260
• a: 6.3743 ± 0.0001 Å
• b: 23.6017 ± 0.0006 Å
• c: 9.0486 ± 0.0002 Å
• α: 90°
• β: 101.68 ± 0.002°
• γ: 90°
• Cell volume: 1333.12 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No