Information card for entry 4034075

Structure parameters

• Chemical name: N-(1-(tert-Butylcarbamoyl)-3-(4-nitrophenyl)-cyclohexyl)-picolinamide
• Formula: C23 H28 N4 O4
• Calculated formula: C23 H28 N4 O4
• SMILES: O=C(NC(C)(C)C)[C@]1(NC(=O)c2ncccc2)C[C@H](CCC1)c1ccc(N(=O)=O)cc1.O=C(NC(C)(C)C)[C@@]1(NC(=O)c2ncccc2)C[C@@H](CCC1)c1ccc(N(=O)=O)cc1
• 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: 10.286 ± 0.003 Å
• b: 16.253 ± 0.006 Å
• c: 13.955 ± 0.005 Å
• α: 90°
• β: 100.124 ± 0.015°
• γ: 90°
• Cell volume: 2296.6 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1447
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No