Information card for entry 4029625

Structure parameters

• Formula: C16 H15 F O3 S
• Calculated formula: C16 H15 F O3 S
• SMILES: S(=O)(=O)(OC(=C(F)\C)\c1ccccc1)c1ccc(cc1)C
• Title of publication: Enantioselective Pd-Catalyzed Allylation of Acyclic α-Fluorinated Ketones.
• Authors of publication: Wang, Wengui; Shen, Haiming; Wan, Xiao-Long; Chen, Qing-Yun; Guo, Yong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 13
• Pages of publication: 6347 - 6353
• a: 9.4436 ± 0.0015 Å
• b: 9.3132 ± 0.0016 Å
• c: 17.109 ± 0.003 Å
• α: 90°
• β: 93.774 ± 0.004°
• γ: 90°
• Cell volume: 1501.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No