Information card for entry 7154381

Structure parameters

• Formula: C22 H19 N
• Calculated formula: C22 H19 N
• SMILES: N(=C\C=C\c1ccccc1)/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: 5.4941 ± 0.0002 Å
• b: 24.8448 ± 0.001 Å
• c: 12.4135 ± 0.0005 Å
• α: 90°
• β: 102.044 ± 0.004°
• γ: 90°
• Cell volume: 1657.14 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No