Information card for entry 4033364

Structure parameters

• Formula: C15 H11 B F N O2
• Calculated formula: C15 H11 B F N O2
• SMILES: Cn1cc(c2cc(ccc12)F)B1Oc2ccccc2O1
• Title of publication: B(C₆F₅)₃-Catalyzed C3-Selective C-H Borylation of Indoles: Synthesis, Intermediates, and Reaction Mechanism.
• Authors of publication: Zhang, Sutao; Han, Yuxi; He, Jianghua; Zhang, Yuetao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1377 - 1386
• a: 5.5875 ± 0.0007 Å
• b: 10.408 ± 0.0014 Å
• c: 20.927 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1217 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0769
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No