Information card for entry 4126981

Structure parameters

• Formula: C18 H24 B N O2
• Calculated formula: C18 H24 B N O2
• SMILES: B1(N2C=CCC=C2c2ccc(C)cc2)OC(C)(C)C(C)(C)O1
• 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: 9.4418 ± 0.0003 Å
• b: 9.9431 ± 0.0002 Å
• c: 10.0828 ± 0.0002 Å
• α: 86.5863 ± 0.0008°
• β: 63.7872 ± 0.0008°
• γ: 75.1739 ± 0.0009°
• Cell volume: 819.4 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No