Information card for entry 1566593

Structure parameters

• Formula: C20 H20 N2 O S
• Calculated formula: C20 H20 N2 O 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: 11.0831 ± 0.0004 Å
• b: 6.8389 ± 0.0003 Å
• c: 12.0729 ± 0.0005 Å
• α: 90°
• β: 109.142 ± 0.002°
• γ: 90°
• Cell volume: 864.48 ± 0.06 ų
• Cell temperature: 100 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: 0.0257
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No