Information card for entry 1564243

Structure parameters

• Chemical name: N,N'-(3-Formyl-1,2-diphenyl-1H-indole-4,5-diyl)dibenzamide
• Formula: C35 H25 N3 O3
• Calculated formula: C35 H25 N3 O3
• SMILES: n1(c(c(c2c(c(ccc12)NC(=O)c1ccccc1)NC(=O)c1ccccc1)C=O)c1ccccc1)c1ccccc1
• Title of publication: Ruthenium(II)-catalyzed regioselective direct C4‒ and C5‒diamidation of indoles and mechanistic studies
• Authors of publication: Devkota, Shreedhar; Kim, Suyeon; Yoo, Seok Yeol; Mohandoss, Sonaimuthu; Baik, Mu-Hyun; Lee, Yong Rok
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 12.0479 ± 0.0005 Å
• b: 18.5786 ± 0.0009 Å
• c: 24.7785 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5546.2 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.0597
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No