Information card for entry 1569877

Structure parameters

• Formula: C26 H20 N2 O2
• Calculated formula: C26 H20 N2 O2
• SMILES: O=C1N(c2c(c3n(c(c4ccccc4)c(c4ccccc4)c13)C(=O)C)cccc2)C
• 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: 10.3174 ± 0.0004 Å
• b: 18.845 ± 0.0007 Å
• c: 10.3316 ± 0.0004 Å
• α: 90°
• β: 103.056 ± 0.007°
• γ: 90°
• Cell volume: 1956.86 ± 0.14 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No