Information card for entry 1550258

Structure parameters

• Formula: C10 H17 B F2 N2 O2
• Calculated formula: C10 H17 B F2 N2 O2
• SMILES: F[B](F)([C@H](C(=O)OC)CC)=C1N(C)C=CN1C
• Title of publication: Reductive α-borylation of α,β-unsaturated esters using NHC-BH3 activated by I2 as a metal-free route to α-boryl esters.
• Authors of publication: Radcliffe, James; Fasano, Valerio; Adams, Ralph W.; You, Peiran; Ingleson, Michael James
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 6.6658 ± 0.0008 Å
• b: 13.0852 ± 0.001 Å
• c: 7.7113 ± 0.0008 Å
• α: 90°
• β: 112.529 ± 0.013°
• γ: 90°
• Cell volume: 621.28 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No