Information card for entry 1566592

Structure parameters

• Formula: C23 H22 O3 S
• Calculated formula: C23 H22 O3 S
• Title of publication: Thioether-enabled palladium-catalyzed atroposelective C–H olefination for N−C and C−C axial chirality
• Authors of publication: Li, Yanjun; Liou, Yan-Cheng; Chen, Xinran; Ackermann, Lutz
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 7.2748 ± 0.0007 Å
• b: 12.2905 ± 0.0009 Å
• c: 12.5063 ± 0.0012 Å
• α: 63.599 ± 0.002°
• β: 79.446 ± 0.002°
• γ: 75.302 ± 0.002°
• Cell volume: 965.6 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No