Information card for entry 4126983

Structure parameters

• Formula: C17 H22 B F3 N2 O5 S
• Calculated formula: C17 H22 B F3 N2 O5 S
• SMILES: [B]1([n]2ccccc2)([n]2ccccc2)OC(C)(C)C(C)(C)O1.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Metal-Free Regio- and Chemoselective Hydroboration of Pyridines Catalyzed by 1,3,2-Diazaphosphenium Triflate
• Authors of publication: Rao, Bin; Chong, Che Chang; Kinjo, Rei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 24.0142 ± 0.0012 Å
• b: 6.6165 ± 0.0003 Å
• c: 12.7599 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2027.42 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.113
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No