Information card for entry 1567758

Structure parameters

• Formula: C23 H21 F O4 S2
• Calculated formula: C23 H21 F O4 S2
• SMILES: S(=O)(=O)(C(S(=O)(=O)c1ccccc1)(F)[C@H](/C=C/c1ccccc1)C)c1ccccc1
• 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: 7.5543 ± 0.0001 Å
• b: 10.058 ± 0.0001 Å
• c: 28.1125 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2136.02 ± 0.04 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0223
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No