Information card for entry 7128681

Structure parameters

• Formula: C22 H17 F3 O
• Calculated formula: C22 H17 F3 O
• SMILES: FC(F)(F)c1cc2c3cc(OC)ccc3CCc2c(c1)c1ccccc1
• Title of publication: Unexpected metal-free synthesis of trifluoromethyl arenes <i>via</i> tandem coupling of dicyanoalkenes and conjugated fluorinated sulfinyl imines.
• Authors of publication: Sanz-Vidal, Alvaro; Gaviña, Daniel; Sotorríos, Lia; Gómez-Bengoa, Enrique; López Ortiz, Fernando; Sánchez-Roselló, María; Del Pozo, Carlos
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 65
• Pages of publication: 8023 - 8026
• a: 8.7235 ± 0.0004 Å
• b: 9.8806 ± 0.0003 Å
• c: 10.7952 ± 0.0004 Å
• α: 99.278 ± 0.003°
• β: 94.538 ± 0.003°
• γ: 113.082 ± 0.003°
• Cell volume: 834.34 ± 0.06 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 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: 0.036
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No