Information card for entry 7155549

Structure parameters

• Formula: C18 H18 N2 O3
• Calculated formula: C18 H18 N2 O3
• SMILES: O=C1N(c2c(C1)cc(cc2CC(=O)OCC)C)c1ccccn1
• Title of publication: An Ir(iii)-catalyzed aryl C-H bond carbenoid functionalization cascade: access to 1,3-dihydroindol-2-ones.
• Authors of publication: Bai, Siyi; Chen, Xun; Hu, Xinwei; Deng, Yuanfu; Jiang, Huanfeng; Zeng, Wei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 3638 - 3647
• a: 13.8048 ± 0.0003 Å
• b: 15.2327 ± 0.0003 Å
• c: 15.2102 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3198.47 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No