Information card for entry 4104177

Structure parameters

• Formula: C26 H19 N O S
• Calculated formula: C26 H19 N O S
• SMILES: S(=O)(c1c(c2ccccc2cc1)c1nccc2c1cccc2)c1ccc(cc1)C
• Title of publication: Controlling Axial Conformation in 2-Arylpyridines and 1-Arylisoquinolines: Application to the Asymmetric Synthesis of QUINAP by Dynamic Thermodynamic Resolution
• Authors of publication: Jonathan Clayden; Stephen P. Fletcher; Joseph J. W. McDouall; Stephen J. M. Rowbottom
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 5331 - 5343
• a: 10.5676 ± 0.0018 Å
• b: 13.375 ± 0.002 Å
• c: 15.023 ± 0.003 Å
• α: 103.159 ± 0.003°
• β: 95.365 ± 0.002°
• γ: 106.548 ± 0.002°
• Cell volume: 1953.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No