Information card for entry 4132060

Structure parameters

• Formula: C49 H48 N2
• Calculated formula: C49 H48 N2
• SMILES: N1([C]N(C=C1)c1c(cc(cc1[C@@H](c1ccccc1)C)C)[C@@H](c1ccccc1)C)c1c(cc(cc1[C@@H](c1ccccc1)C)C)[C@@H](c1ccccc1)C
• Title of publication: Nickel-Catalyzed Enantioselective Pyridone C-H Functionalizations Enabled by a Bulky N-Heterocyclic Carbene Ligand.
• Authors of publication: Diesel, Johannes; Finogenova, Anastasiia M.; Cramer, Nicolai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 13
• Pages of publication: 4489 - 4493
• a: 11.672 ± 0.0004 Å
• b: 18.1421 ± 0.0005 Å
• c: 18.3663 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3889.1 ± 0.2 ų
• Cell temperature: 140.01 ± 0.1 K
• Ambient diffraction temperature: 140.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No