Information card for entry 1569905

Structure parameters

• Formula: C37 H25 Cl3 N2 O4
• Calculated formula: C37 H25 Cl3 N2 O4
• SMILES: O=C(OC)/C=C\1c2n(Cc3ccccc3)c3c(c2[C@H](c2ccc(C#N)cc2)C21C(=O)c1c(C2=O)cccc1)cccc3.ClC(Cl)Cl
• 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: 13.2537 ± 0.0004 Å
• b: 8.0062 ± 0.0002 Å
• c: 15.7406 ± 0.0005 Å
• α: 90°
• β: 94.626 ± 0.001°
• γ: 90°
• Cell volume: 1664.82 ± 0.08 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.1003
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.2034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No