Information card for entry 4034074

Structure parameters

• Chemical name: N-(1-(tert-Butylcarbamoyl)cyclohexyl)picolinamide
• Formula: C17 H25 N3 O2
• Calculated formula: C17 H25 N3 O2
• SMILES: n1c(cccc1)C(=O)NC1(CCCCC1)C(=O)NC(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: 10.6027 ± 0.0002 Å
• b: 10.6027 ± 0.0002 Å
• c: 26.41 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2571.18 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No