Information card for entry 1569907

Structure parameters

• Formula: C34 H23 F3 N2 O3
• Calculated formula: C34 H23 F3 N2 O3
• SMILES: FC(F)(F)C1=C(C(c2c(n(Cc3ccccc3)c3c2cccc3)/C(=C\C(=O)OC)O1)c1cc2ccccc2cc1)C#N
• 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: 10.038 ± 0.0005 Å
• b: 12.1514 ± 0.0006 Å
• c: 12.3554 ± 0.0007 Å
• α: 77.395 ± 0.002°
• β: 67.131 ± 0.002°
• γ: 85.909 ± 0.002°
• Cell volume: 1354.98 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No