Information card for entry 7154382

Structure parameters

• Formula: C23 H21 N O
• Calculated formula: C23 H21 N O
• SMILES: O(c1ccc(/C=C/C=N/C(c2ccccc2)c2ccccc2)cc1)C
• Title of publication: One-pot catalytic asymmetric borylation of unsaturated aldehyde-derived imines; functionalisation to homoallylic boronate carboxylate ester derivatives.
• Authors of publication: Pujol, Alba; Calow, Adam D. J.; Batsanov, Andrei S.; Whiting, Andrew
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 5122 - 5130
• a: 6.1174 ± 0.0004 Å
• b: 11.805 ± 0.0004 Å
• c: 12.9211 ± 0.0004 Å
• α: 89.082 ± 0.003°
• β: 80.227 ± 0.005°
• γ: 76.501 ± 0.005°
• Cell volume: 893.89 ± 0.08 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No