Information card for entry 4134698

Structure parameters

• Formula: C26 H23 N O
• Calculated formula: C26 H23 N O
• Title of publication: Enantioselective Assembly of Cycloenones with a Nitrile-Containing All-Carbon Quaternary Center from Malononitriles Enabled by Ni Catalysis.
• Authors of publication: Lu, Zhiwu; Hu, Xu-Dong; Zhang, Hui; Zhang, Xiao-Wen; Cai, Jinhui; Usman, Muhammad; Cong, Hengjiang; Liu, Wen-Bo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 16
• Pages of publication: 7328 - 7333
• a: 6.43 ± 0.0001 Å
• b: 12.1818 ± 0.0001 Å
• c: 25.8958 ± 0.0002 Å
• α: 90°
• β: 96.497 ± 0.001°
• γ: 90°
• Cell volume: 2015.36 ± 0.04 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No