Information card for entry 7109287

Structure parameters

• Chemical name: tert-butyl 2-(furan-2-carbonyl)indoline-1-carboxylate
• Formula: C18 H19 N O4
• Calculated formula: C18 H19 N O4
• SMILES: o1cccc1C(=O)C1N(c2c(C1)cccc2)C(=O)OC(C)(C)C
• Title of publication: Iodine-mediated intramolecular amination of ketones: the synthesis of 2-acylindoles and 2-acylindolines by tuning N-protecting groups
• Authors of publication: Wen-Chao Gao; Shan Jiang; Ruo-Lin Wang; Chi Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4890
• a: 14.325 ± 0.005 Å
• b: 7.607 ± 0.002 Å
• c: 16.273 ± 0.006 Å
• α: 90°
• β: 106.477 ± 0.007°
• γ: 90°
• Cell volume: 1700.5 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No