Information card for entry 4515654

Structure parameters

• Formula: C26 H21 F3 O2 S
• Calculated formula: C26 H21 F3 O2 S
• SMILES: S(c1ccccc1C)c1c(OC)c2c(c(OC)c1c1c(C(F)(F)F)cccc1)cccc2
• 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: 7.7702 ± 0.0004 Å
• b: 7.7862 ± 0.0004 Å
• c: 17.9926 ± 0.0008 Å
• α: 90°
• β: 100.144 ± 0.003°
• γ: 90°
• Cell volume: 1071.54 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No