Information card for entry 4133914

Structure parameters

• Formula: C21 H24 B N O3
• Calculated formula: C21 H24 B N O3
• SMILES: O1C(C(OB1c1ccc(C(=O)N2c3c(cccc3)CC2)cc1)(C)C)(C)C
• Title of publication: Visible Light-Induced Borylation of C-O, C-N, and C-X Bonds.
• Authors of publication: Jin, Shengfei; Dang, Hang T.; Haug, Graham C.; He, Ru; Nguyen, Viet D.; Nguyen, Vu T.; Arman, Hadi D.; Schanze, Kirk S.; Larionov, Oleg V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 3
• Pages of publication: 1603 - 1613
• a: 7.9153 ± 0.0002 Å
• b: 9.4724 ± 0.0002 Å
• c: 12.8773 ± 0.0002 Å
• α: 100.926 ± 0.002°
• β: 101.026 ± 0.002°
• γ: 94.341 ± 0.002°
• Cell volume: 924.2 ± 0.04 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No