Information card for entry 4030329

Structure parameters

• Formula: C16 H21 N O5
• Calculated formula: C16 H21 N O5
• SMILES: c1(ccccc1C(=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: 17.4149 ± 0.0012 Å
• b: 9.7931 ± 0.0004 Å
• c: 20.91 ± 0.0011 Å
• α: 90°
• β: 113 ± 0.007°
• γ: 90°
• Cell volume: 3282.6 ± 0.4 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No