Information card for entry 4517422

Structure parameters

• Formula: C26 H25 F O6
• Calculated formula: C26 H25 F O6
• Title of publication: Organocatalyzed Kinetic Resolution of α-Functionalized Ketones: The Malonate Unit Leads the Way
• Authors of publication: Liu, Jian; Vasamsetty, Laxmaiah; Anwar, Muhammad; Yang, Shuang; Xu, Weici; Liu, Jinggong; Nagaraju, Sakkani; Fang, Xinqiang
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 2882 - 2893
• a: 15.631 ± 0.0004 Å
• b: 9.89045 ± 0.00019 Å
• c: 15.9579 ± 0.0004 Å
• α: 90°
• β: 113.655 ± 0.003°
• γ: 90°
• Cell volume: 2259.77 ± 0.11 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 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: 0.0435
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No