Information card for entry 4515460

Structure parameters

• Formula: C18 H23 N3 O2
• Calculated formula: C18 H23 N3 O2
• SMILES: O=C(Nc1c2ncccc2ccc1)CC(N1CCOCC1)CC
• Title of publication: Directed, Nickel-Catalyzed Umpolung 1,2-Carboamination of Alkenyl Carbonyl Compounds
• Authors of publication: van der Puyl, Vincent A.; Derosa, Joseph; Engle, Keary M.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 224
• a: 8.3986 ± 0.001 Å
• b: 10.167 ± 0.0012 Å
• c: 18.964 ± 0.0019 Å
• α: 90°
• β: 101.38 ± 0.004°
• γ: 90°
• Cell volume: 1587.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0691
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No