Information card for entry 7152512

Structure parameters

• Common name: diethylboronpicoline-4nitrobenzaldehyde
• Formula: C17 H21 B N2 O3
• Calculated formula: C17 H21 B N2 O3
• SMILES: c1cccc2CC(c3ccc(cc3)N(=O)=O)O[B](CC)(CC)[n]12
• Title of publication: 1,2-Nucleophilic addition of 2-(picolyl)organoboranes to nitrile, aldehyde, ketone, and amide.
• Authors of publication: Son, Jung-Ho; Hoefelmeyer, James D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 33
• Pages of publication: 6656 - 6664
• a: 9.2247 ± 0.001 Å
• b: 16.045 ± 0.0018 Å
• c: 10.9529 ± 0.0012 Å
• α: 90°
• β: 93.999 ± 0.001°
• γ: 90°
• Cell volume: 1617.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No