Information card for entry 7154383

Structure parameters

• Formula: C22 H18 Cl N
• Calculated formula: C22 H18 Cl N
• SMILES: Clc1ccc(cc1)/C=C/C=N/C(c1ccccc1)c1ccccc1
• 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: 5.6806 ± 0.0005 Å
• b: 12.4099 ± 0.0009 Å
• c: 12.5191 ± 0.0009 Å
• α: 89.497 ± 0.004°
• β: 79.611 ± 0.004°
• γ: 78.354 ± 0.004°
• Cell volume: 849.85 ± 0.12 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: 0.0918
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2033
• Weighted residual factors for all reflections included in the refinement: 0.2178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No