Information card for entry 1569879

Structure parameters

• Formula: C45 H27 Cl3 F12 N2 O2
• Calculated formula: C45 H27 Cl3 F12 N2 O2
• SMILES: ClC(Cl)Cl.FC(F)(F)c1ccc(cc1)c1n(C(=O)C)c2c3c(N(C(=O)c2c1c1ccc(C(F)(F)F)cc1)C)cccc3/C(c1ccc(C(F)(F)F)cc1)=C/c1ccc(C(F)(F)F)cc1
• Title of publication: Rh(iii)-catalyzed highly site- and regio-selective alkenyl C-H activation/annulation of 4-amino-2-quinolones with alkynes <i>via</i> reversible alkyne insertion.
• Authors of publication: Hirako, Naohiro; Yasui, Takeshi; Yamamoto, Yoshihiko
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 39
• Pages of publication: 10971 - 10978
• a: 10.1061 ± 0.0011 Å
• b: 14.109 ± 0.0014 Å
• c: 14.8443 ± 0.0015 Å
• α: 85.453 ± 0.006°
• β: 83.081 ± 0.006°
• γ: 74.047 ± 0.005°
• Cell volume: 2017.9 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.3232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No