Information card for entry 4133920

Structure parameters

• Formula: C18 H22 I N O4
• Calculated formula: C18 H22 I N O4
• SMILES: Ic1cc(c2NC(=O)[C@@]3(c2c1)CCO[C@@]3(CC)CC(=O)OC)CC.Ic1cc(c2NC(=O)[C@]3(c2c1)CCO[C@]3(CC)CC(=O)OC)CC
• 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: 14.7645 ± 0.0004 Å
• b: 7.7901 ± 0.0002 Å
• c: 16.2371 ± 0.0004 Å
• α: 90°
• β: 107.458 ± 0.002°
• γ: 90°
• Cell volume: 1781.52 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No