Information card for entry 4134523

Structure parameters

• Formula: C14 H16 B N3 O2
• Calculated formula: C14 H16 B N3 O2
• SMILES: [BH2](=C1N(C=CN1C)C)C1C(=CCC2=C1COC2=O)C#N
• Title of publication: 1,4-Hydroboration Reactions of Electron-Poor Aromatic Rings by N-Heterocyclic Carbene Boranes.
• Authors of publication: Dai, Wen; Geib, Steven J.; Curran, Dennis P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 7.4387 ± 0.0003 Å
• b: 14.1565 ± 0.0006 Å
• c: 13.7009 ± 0.0006 Å
• α: 90°
• β: 101.908 ± 0.002°
• γ: 90°
• Cell volume: 1411.74 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0454
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.687
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No