Information card for entry 1550260

Structure parameters

• Formula: C24 H37 B N2 O2
• Calculated formula: C24 H37 B N2 O2
• SMILES: O(C(=O)[C@@H](Cc1ccccc1)[BH2]=C1N(C=CN1C)C)[C@H]1[C@H](C(C)C)CC[C@H](C1)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: 11.9618 ± 0.0003 Å
• b: 13.0959 ± 0.0003 Å
• c: 15.6088 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2445.13 ± 0.1 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No