Information card for entry 1569880

Structure parameters

• Formula: C27 H22 N2 O2
• Calculated formula: C27 H22 N2 O2
• SMILES: O=C(N1C(=C(c2c3c(N(C(=O)C(=C13)C)C)ccc2)c1ccccc1)c1ccccc1)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: 9.0396 ± 0.0015 Å
• b: 21.882 ± 0.004 Å
• c: 10.4133 ± 0.0018 Å
• α: 90°
• β: 97.221 ± 0.004°
• γ: 90°
• Cell volume: 2043.5 ± 0.6 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 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: 0.0706
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.824
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No