Information card for entry 7107534

Structure parameters

• Formula: C16 H20 N2 O2
• Calculated formula: C16 H20 N2 O2
• SMILES: n1(c2c(cccc2)c(c1)C(=O)N(C(=O)C)C(C)(C)C)C
• Title of publication: Direct carboxamidation of indoles by palladium-catalyzed C-H activation and isocyanide insertion
• Authors of publication: Jiangling Peng; Lanying Liu; Ziwei Hu; Jinbo Huang; Qiang Zhu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 3772
• a: 8.2365 ± 0.0004 Å
• b: 9.16 ± 0.0005 Å
• c: 10.6061 ± 0.0005 Å
• α: 104.403 ± 0.004°
• β: 102.92 ± 0.004°
• γ: 90.218 ± 0.004°
• Cell volume: 753.92 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No