Information card for entry 1570174

Structure parameters

• Formula: C13 H15 F O2
• Calculated formula: C13 H15 F O2
• SMILES: FC(CC=C=Cc1ccccc1)(CO)CO
• 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: 5.7657 ± 0.0002 Å
• b: 8.4827 ± 0.0004 Å
• c: 12.1582 ± 0.0005 Å
• α: 90°
• β: 99.606 ± 0.004°
• γ: 90°
• Cell volume: 586.3 ± 0.04 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571 ± 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: 0.0419
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No