Information card for entry 4515653

Structure parameters

• Formula: C25 H18 Cl F3 O2 S
• Calculated formula: C25 H18 Cl F3 O2 S
• SMILES: S(c1c(c2c(C(F)(F)F)cccc2)c(OC)c2ccccc2c1OC)c1c(Cl)cccc1
• Title of publication: Enantioselective Synthesis of Biaryl Atropisomers via the Addition of Thiophenols into Aryl-Naphthoquinones.
• Authors of publication: Maddox, Sean M.; Dawson, Gregory A.; Rochester, Nicholas C.; Ayonon, Arianna B.; Moore, Curtis E.; Rheingold, Arnold L.; Gustafson, Jeffrey L.
• Journal of publication: ACS catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 5443 - 5447
• a: 7.8069 ± 0.0003 Å
• b: 7.8369 ± 0.0002 Å
• c: 35.3156 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2160.68 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No