Information card for entry 7131146

Structure parameters

• Formula: C14 H17 B N2 O3
• Calculated formula: C14 H17 B N2 O3
• SMILES: O=CN(c1ccc(C#N)cc1)B1OC(C(O1)(C)C)(C)C
• Title of publication: Selective hydroboration of electron-rich isocyanates by an NHC-copper(I) alkoxide.
• Authors of publication: English, Laura E.; Horsley Downie, Thomas M.; Lyall, Catherine L.; Mahon, Mary F.; McMullin, Claire L.; Neale, Samuel E.; Saunders, Carla M.; Liptrot, David J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 8
• Pages of publication: 1074 - 1077
• a: 7.9081 ± 0.0004 Å
• b: 9.4286 ± 0.0004 Å
• c: 9.6551 ± 0.0005 Å
• α: 76.504 ± 0.004°
• β: 86.081 ± 0.004°
• γ: 83.312 ± 0.004°
• Cell volume: 694.63 ± 0.06 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No