Information card for entry 1518726

Structure parameters

• Formula: C22 H16 F4 O3
• Calculated formula: C22 H16 F4 O3
• SMILES: Fc1c(c2ccccc2)cc(O)c(c1c1ccc(cc1)C(F)(F)F)C(=O)OCC
• Title of publication: One-pot synthesis of 3,5-disubstituted and polysubstituted phenols from acyclic precursors.
• Authors of publication: Qian, Jinlong; Yi, Wenbin; Huang, Xin; Miao, Yongbo; Zhang, Junkai; Cai, Chun; Zhang, Wei
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 5
• Pages of publication: 1090 - 1093
• a: 7.668 ± 0.003 Å
• b: 11.45 ± 0.004 Å
• c: 11.497 ± 0.004 Å
• α: 97.96 ± 0.006°
• β: 98.584 ± 0.006°
• γ: 103.944 ± 0.006°
• Cell volume: 952.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No