Information card for entry 4126984

Structure parameters

• Formula: C11 H16 B Cl2 N O2
• Calculated formula: C11 H16 B Cl2 N O2
• SMILES: B1(N2C=C(CC(=C2)Cl)Cl)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: 9.6684 ± 0.0004 Å
• b: 10.1429 ± 0.0004 Å
• c: 14.6746 ± 0.0007 Å
• α: 103.701 ± 0.0019°
• β: 104.597 ± 0.002°
• γ: 94.841 ± 0.002°
• Cell volume: 1337.02 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1249
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.1882
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.276
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No