Information card for entry 1567817

Structure parameters

• Formula: C25 H19 N O
• Calculated formula: C25 H19 N O
• SMILES: O=C1c2c(cccc2)C[C@]1(c1nc(c2ccc3c(c2)cccc3)ccc1)C
• Title of publication: Nickel-catalyzed enantioselective α-heteroarylation of ketones via C–F bond activation to construct all-carbon quaternary stereocenters
• Authors of publication: Gu, Xiaodong; Liu, Kexin; Yang, Limin; Xie, Chengyi; Li, Mingliang; Wang, Jun (Joelle)
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 42
• Pages of publication: 12498 - 12502
• a: 8.5649 ± 0.0003 Å
• b: 10.4376 ± 0.0003 Å
• c: 9.9968 ± 0.0003 Å
• α: 90°
• β: 98.418 ± 0.001°
• γ: 90°
• Cell volume: 884.06 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No