Information card for entry 1550255

Structure parameters

• Formula: C14 H21 B N2 O2
• Calculated formula: C14 H21 B N2 O2
• SMILES: O(C(=O)C(CC)[BH2]=C1N(c2c(N1C)cccc2)C)C
• 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: 22.1499 ± 0.0009 Å
• b: 7.8915 ± 0.0002 Å
• c: 17.5288 ± 0.0006 Å
• α: 90°
• β: 111.175 ± 0.004°
• γ: 90°
• Cell volume: 2857.09 ± 0.19 ų
• Cell temperature: 149.9 ± 0.3 K
• Ambient diffraction temperature: 149.9 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No