Information card for entry 4133827

Structure parameters

• Formula: C28 H32 B N O5
• Calculated formula: C28 H32 B N O5
• SMILES: [O]1=C(C(=C(c2ccccc2)[B]21OC(C(O2)(C)C)(C)C)c1ccccc1)Nc1ccc(OC)cc1.O
• Title of publication: Direct Access to Chiral Secondary Amides by Copper-Catalyzed Borylative Carboxamidation of Vinylarenes with Isocyanates.
• Authors of publication: Fiorito, Daniele; Liu, Yangbin; Besnard, Celine; Mazet, Clément
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 14.3572 ± 0.0002 Å
• b: 10.3274 ± 0.0001 Å
• c: 17.3961 ± 0.0002 Å
• α: 90°
• β: 91.62 ± 0.001°
• γ: 90°
• Cell volume: 2578.33 ± 0.05 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No