Information card for entry 1555066

Structure parameters

• Formula: C24 H21 F3 O2
• Calculated formula: C24 H21 F3 O2
• SMILES: FC(F)(F)[C@]1(C[C@@H](c2ccccc2)c2c1cc(OC)c(OC)c2)c1ccccc1.FC(F)(F)[C@@]1(C[C@H](c2ccccc2)c2c1cc(OC)c(OC)c2)c1ccccc1
• Title of publication: TfOH-promoted transformation of TMS-ethers of diarylsubstituted CF3-allyl alcohols with arenes into CF3-indanes
• Authors of publication: Zerov, Aleksey V.; Bulova, Anastasia A.; Khoroshilova, Olesya V.; Vasilyev, Aleksander V.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 18
• Pages of publication: 3264
• a: 8.8501 ± 0.0009 Å
• b: 10.1181 ± 0.0012 Å
• c: 11.7209 ± 0.001 Å
• α: 98.214 ± 0.009°
• β: 105.322 ± 0.009°
• γ: 103.258 ± 0.009°
• Cell volume: 961.85 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1198
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.2319
• Weighted residual factors for all reflections included in the refinement: 0.2604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No