Information card for entry 1569881

Structure parameters

• Formula: C36 H35 N2 O2 Rh
• Calculated formula: C36 H35 N2 O2 Rh
• SMILES: [Rh]1234567([c]8([c]5(C)[c]7([c]2([c]68C)C)C)C)[C]2([C]53=[C]1(N([C]4=2c1ccccc1)C(=O)C)c1c(N(C)C5=O)cccc1)c1ccccc1
• 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: 21.2877 ± 0.0005 Å
• b: 9.84 ± 0.0002 Å
• c: 27.3069 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5720 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No