Information card for entry 4133826

Structure parameters

• Formula: C25 H33 B N2 O4
• Calculated formula: C25 H33 B N2 O4
• SMILES: O1CCN(CC1)c1ccc(cc1)[C@H](C(=O)Nc1ccccc1)CB1OC(C)(C)C(O1)(C)C
• 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: 6.61682 ± 0.0001 Å
• b: 16.7208 ± 0.0002 Å
• c: 11.20335 ± 0.00016 Å
• α: 90°
• β: 107.053 ± 0.0015°
• γ: 90°
• Cell volume: 1185.02 ± 0.03 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 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: 0.0318
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No