Information card for entry 1550259

Structure parameters

• Formula: C9 H15 B N2 O2
• Calculated formula: C9 H15 B N2 O2
• SMILES: O=C1OCCC1[BH2]=C1N(C=CN1C)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: 8.6843 ± 0.0003 Å
• b: 10.1231 ± 0.0002 Å
• c: 12.0573 ± 0.0003 Å
• α: 90°
• β: 100.885 ± 0.003°
• γ: 90°
• Cell volume: 1040.91 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No