Information card for entry 4030327

Structure parameters

• Formula: C20 H23 N O5
• Calculated formula: C20 H23 N O5
• SMILES: c1(c(cc2ccccc2c1)C(=O)NC(C)(C)C)C(C(=O)OC)C(=O)OC
• Title of publication: Ir(III)-Catalyzed Aromatic C-H Bond Functionalization via Metal Carbene Migratory Insertion.
• Authors of publication: Xia, Ying; Liu, Zhen; Feng, Sheng; Zhang, Yan; Wang, Jianbo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 223
• a: 13.407 ± 0.001 Å
• b: 15.6938 ± 0.001 Å
• c: 8.8651 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1865.3 ± 0.2 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No