Information card for entry 4034076

Structure parameters

• Chemical name: tert-Butyl 3-(tert-butylcarbamoyl)-5-phenyl-3-(picolinamido)piperidine-1-carboxylate
• Formula: C27 H36 N4 O4
• Calculated formula: C27 H36 N4 O4
• SMILES: O=C(N1C[C@@](NC(=O)c2ncccc2)(C[C@H](C1)c1ccccc1)C(=O)NC(C)(C)C)OC(C)(C)C.O=C(N1C[C@](NC(=O)c2ncccc2)(C[C@@H](C1)c1ccccc1)C(=O)NC(C)(C)C)OC(C)(C)C
• Title of publication: Pd-Mediated γ-C(sp³)-H Bond Activation in Ammonia-Ugi 4-CR Adducts by Using Picolinamide as Directing Group.
• Authors of publication: Alemán-Ponce de León, Diego; Sánchez-Chávez, Anahí C; Polindara-García, Luis A
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 20
• Pages of publication: 12809 - 12834
• a: 9.2453 ± 0.0002 Å
• b: 12.0977 ± 0.0002 Å
• c: 13.4707 ± 0.0002 Å
• α: 93.963 ± 0.001°
• β: 101.701 ± 0.001°
• γ: 111.325 ± 0.001°
• Cell volume: 1357.37 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0448
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No