Information card for entry 7134305

Structure parameters

• Formula: C16 H16 O4 S
• Calculated formula: C16 H15.875 O4 S
• SMILES: S(=O)(=O)(c1cc2ccccc2cc1)[C@H](C=C)COC(=O)C
• Title of publication: Synthesis of chiral β-hydroxy allylic sulfides via iridium-catalyzed asymmetric cascade allylation/acyl transfer rearrangement
• Authors of publication: Wei, Jun; Yi, Zhi-Yuan; Jin, Zhuan; Liu, Yi; Wang, Zuo-Fei; Dong, Xiu-Qin; Wang, Chun-Jiang
• Journal of publication: Chemical Communications
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 30
• Pages of publication: 5609 - 5612
• a: 5.7878 ± 0.0001 Å
• b: 33.2044 ± 0.0006 Å
• c: 30.9443 ± 0.0005 Å
• α: 90°
• β: 89.996 ± 0.002°
• γ: 90°
• Cell volume: 5946.89 ± 0.18 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0753
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1874
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No