Information card for entry 1555068

Structure parameters

• Formula: C24 H21 F3
• Calculated formula: C24 H21 F3
• SMILES: FC(F)(F)[C@@]1(c2c(cc(c(c2)C)C)[C@H](c2ccccc2)C1)c1ccccc1.FC(F)(F)[C@]1(c2c(cc(c(c2)C)C)[C@@H](c2ccccc2)C1)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: 8.9463 ± 0.0003 Å
• b: 10.2875 ± 0.0003 Å
• c: 11.0964 ± 0.0003 Å
• α: 70.184 ± 0.002°
• β: 86.437 ± 0.002°
• γ: 76.947 ± 0.002°
• Cell volume: 935.84 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No