Information card for entry 4133929

Structure parameters

• Formula: C13 H19 B O2 S
• Calculated formula: C13 H19 B O2 S
• SMILES: S(c1ccc(cc1)B1OC(C(O1)(C)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: 9.4792 ± 0.0002 Å
• b: 11.0501 ± 0.0002 Å
• c: 13.2369 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1386.51 ± 0.05 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No