Information card for entry 1555064

Structure parameters

• Formula: C24 H20 F4 O2
• Calculated formula: C24 H20 F4 O2
• SMILES: Fc1cc2c([C@@](c3ccccc3)(C[C@@H]2c2cc(OC)c(OC)cc2)C(F)(F)F)cc1.Fc1cc2c([C@](c3ccccc3)(C[C@H]2c2cc(OC)c(OC)cc2)C(F)(F)F)cc1
• 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: 8.7646 ± 0.0001 Å
• b: 10.6788 ± 0.0002 Å
• c: 20.8962 ± 0.0003 Å
• α: 90°
• β: 94.821 ± 0.001°
• γ: 90°
• Cell volume: 1948.87 ± 0.05 ų
• Cell temperature: 100 ± 3 K
• Ambient diffraction temperature: 100 ± 3 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No