Information card for entry 7128940

Structure parameters

• Chemical name: 3-([1,1'-biphenyl]-2-yl)-4-methyl-2-(phenylthio)quinoline
• Formula: C28 H21 N S
• Calculated formula: C28 H21 N S
• SMILES: S(c1ccccc1)c1nc2c(c(c1c1c(cccc1)c1ccccc1)C)cccc2
• Title of publication: Catalytic atroposelective dynamic kinetic resolutions and kinetic resolutions towards 3-arylquinolines <i>via</i> S_NAr.
• Authors of publication: Cardenas, Mariel M.; Saputra, Mirza A.; Gordon, Deane A.; Sanchez, Andrea N.; Yamamoto, Nobuyuki; Gustafson, Jeffrey L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 78
• Pages of publication: 10087 - 10090
• a: 10.0555 ± 0.0004 Å
• b: 11.6803 ± 0.0005 Å
• c: 18.1925 ± 0.0007 Å
• α: 90°
• β: 100.954 ± 0.0018°
• γ: 90°
• Cell volume: 2097.8 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No