Information card for entry 4133741

Structure parameters

• Formula: C13 H20 B N O3
• Calculated formula: C13 H20 B N O3
• SMILES: [B]12(O[C@@H](c3[n]2cccc3)C)OC(C(O1)(C)C)(C)C
• Title of publication: Asymmetric Hydroboration of Heteroaryl Ketones by Aluminum Catalysis.
• Authors of publication: Lebedev, Yury N.; Polishchuk, Iuliia; Maity, Bholanath; Cavallo, Luigi; Rueping, Magnus
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 14.3514 ± 0.001 Å
• b: 13.1538 ± 0.0009 Å
• c: 14.7984 ± 0.001 Å
• α: 90°
• β: 102.465 ± 0.003°
• γ: 90°
• Cell volume: 2727.7 ± 0.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 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: 0.0793
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No