Information card for entry 4514802

Structure parameters

• Formula: C30 H36 B N3 O3
• Calculated formula: C30 H36 B N3 O3
• SMILES: O=C(Nc1c2ncccc2ccc1)C[C@H]([C@@H](CC)c1cn(c2c1cccc2)C)B1OC(C(O1)(C)C)(C)C
• Title of publication: Palladium-Catalyzed Amide-Directed Enantioselective Carboboration of Unactivated Alkenes Using a Chiral Monodentate Oxazoline Ligand
• Authors of publication: Bai, Zibo; Zheng, Sujuan; Bai, Ziqian; Song, Fangfang; Wang, Hao; Peng, Qian; Chen, Gong; He, Gang
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 6502
• a: 6.5399 ± 0.0001 Å
• b: 23.9124 ± 0.0003 Å
• c: 9.103 ± 0.0001 Å
• α: 90°
• β: 102.293 ± 0.001°
• γ: 90°
• Cell volume: 1390.93 ± 0.03 ų
• Cell temperature: 294.15 K
• Ambient diffraction temperature: 294.15 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: 0.0471
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No