Information card for entry 1570175

Structure parameters

• Formula: C21 H17 F O4 S3
• Calculated formula: C21 H17 F O4 S3
• SMILES: S(=O)(=O)(C(S(=O)(=O)c1ccccc1)(F)CC=C=Cc1cscc1)c1ccccc1
• Title of publication: Nickel-catalysed asymmetric hydromonofluoromethylation of 1,3-enynes for enantioselective construction of monofluoromethyl-tethered chiral allenes.
• Authors of publication: Zhang, Ying; Yang, Jimin; Ruan, Yu-Long; Liao, Ling; Ma, Chuang; Xue, Xiao-Song; Yu, Jin-Sheng
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 44
• Pages of publication: 12676 - 12683
• a: 9.6128 ± 0.0003 Å
• b: 10.2795 ± 0.0003 Å
• c: 12.5045 ± 0.0003 Å
• α: 103.159 ± 0.002°
• β: 96.871 ± 0.002°
• γ: 116.633 ± 0.003°
• Cell volume: 1040.05 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No