Information card for entry 7155272

Structure parameters

• Formula: C43 H31 B N4 O2
• Calculated formula: C43 H31 B N4 O2
• SMILES: c12ccccc1C=[N]([C@@H](c1cn(Cc3ccccc3)nn1)c1ccccc1)[B]12Oc2ccc3ccccc3c2c2c(ccc3ccccc23)O1
• Title of publication: The Bull-James assembly as a chiral auxiliary and shift reagent in kinetic resolution of alkyne amines by the CuAAC reaction.
• Authors of publication: Brittain, William D. G.; Chapin, Brette M.; Zhai, Wenlei; Lynch, Vincent M.; Buckley, Benjamin R.; Anslyn, Eric V.; Fossey, John S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 46
• Pages of publication: 10778 - 10782
• a: 9.4858 ± 0.0012 Å
• b: 16.647 ± 0.002 Å
• c: 20.977 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3312.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0326
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No