Information card for entry 4131531

Structure parameters

• Formula: C28 H28 N2 O
• Calculated formula: C28 H28 N2 O
• SMILES: O=C(Nc1cccc2c1nccc2)[C@@H]([C@@H](Cc1ccccc1)CC)Cc1ccccc1.O=C(Nc1cccc2c1nccc2)[C@H]([C@H](Cc1ccccc1)CC)Cc1ccccc1
• Title of publication: Nickel-Catalyzed β,γ-Dicarbofunctionalization of Alkenyl Carbonyl Compounds via Conjunctive Cross-Coupling.
• Authors of publication: Derosa, Joseph; Tran, Van T.; Boulous, Mark N.; Chen, Jason S.; Engle, Keary M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 31
• Pages of publication: 10657 - 10660
• a: 8.8253 ± 0.0004 Å
• b: 16.6932 ± 0.0007 Å
• c: 15.39 ± 0.0007 Å
• α: 90°
• β: 100.825 ± 0.002°
• γ: 90°
• Cell volume: 2226.95 ± 0.17 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: 0.0436
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No