Information card for entry 1569908

Structure parameters

• Formula: C32 H27 F N2 O3 S
• Calculated formula: C32 H27 F N2 O3 S
• SMILES: S(=O)(=O)(N[C@H](c1ccccc1)c1c(/C=C/C(=O)c2ccc(F)cc2)n(C)c2ccccc12)c1ccc(C)cc1
• Title of publication: Asymmetric Friedel-Crafts reaction of unsaturated carbonyl-tethered heteroarenes <i>via</i> vinylogous activation of Pd⁰-π-Lewis base catalysis.
• Authors of publication: Jiang, Bo; Gui, Wu-Tao; Wang, Hao-Tian; Xie, Ke; Chen, Zhi-Chao; Zhu, Lei; Ouyang, Qin; Du, Wei; Chen, Ying-Chun
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 39
• Pages of publication: 10867 - 10874
• a: 9.253 ± 0.0005 Å
• b: 9.3566 ± 0.0005 Å
• c: 9.9037 ± 0.0006 Å
• α: 106.668 ± 0.002°
• β: 101.698 ± 0.002°
• γ: 117.979 ± 0.002°
• Cell volume: 665.24 ± 0.07 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No