Information card for entry 4133924

Structure parameters

• Formula: C32 H38 B Cl3 O5
• Calculated formula: C32 H38 B Cl3 O5
• SMILES: ClC(Cl)Cl.O1C(C)(C(OB1c1ccc(C(=O)Oc2cc3c([C@@H]4[C@H]([C@H]5[C@](C(=O)CC5)(C)CC4)CC3)cc2)cc1)(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: 9.4219 ± 0.0003 Å
• b: 11.3625 ± 0.0003 Å
• c: 16.4678 ± 0.0004 Å
• α: 104.315 ± 0.002°
• β: 92.465 ± 0.002°
• γ: 114.483 ± 0.003°
• Cell volume: 1533.34 ± 0.09 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No