Information card for entry 1567757

Structure parameters

• Formula: C21 H23 F O4
• Calculated formula: C21 H23 F O4
• SMILES: FC([C@H](/C=C/c1cc2c(cccc2)cc1)C)(C(=O)OCC)C(=O)OCC
• Title of publication: Nickel-catalyzed regio- and enantio-selective Markovnikov hydromonofluoroalkylation of 1,3-dienes
• Authors of publication: Liao, Ling; Zhang, Ying; Wu, Zhong-Wei; Ye, Zhong-Tian; Zhang, Xue-Xin; Chen, Guangying; Yu, Jin-Sheng
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 42
• Pages of publication: 12519 - 12526
• a: 8.092 ± 0.0002 Å
• b: 5.9484 ± 0.0001 Å
• c: 19.5057 ± 0.0004 Å
• α: 90°
• β: 98.051 ± 0.002°
• γ: 90°
• Cell volume: 929.64 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0312
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No