Information card for entry 1569882

Structure parameters

• Formula: C37 H37 N2 O2 Rh
• Calculated formula: C37 H37 N2 O2 Rh
• SMILES: [Rh]123456(OC(=[N]1c1c7c(C(=C2c2ccccc2)c2ccccc2)cccc7n(c(=O)c1C)C)C)[c]1([c]5([c]3([c]4([c]61C)C)C)C)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: 17.6227 ± 0.0004 Å
• b: 18.3009 ± 0.0004 Å
• c: 18.5577 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5985.1 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No