Information card for entry 1555071

Structure parameters

• Formula: C24 H21 F3
• Calculated formula: C24 H21 F3
• SMILES: FC(F)(F)[C@@]1(c2c(cc(cc2C)C)[C@H](c2ccccc2)C1)c1ccccc1.FC(F)(F)[C@]1(c2c(cc(cc2C)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: 11.6641 ± 0.0003 Å
• b: 9.1396 ± 0.0002 Å
• c: 17.3076 ± 0.0004 Å
• α: 90°
• β: 95.883 ± 0.002°
• γ: 90°
• Cell volume: 1835.36 ± 0.08 ų
• Cell temperature: 100 ± 3 K
• Ambient diffraction temperature: 100 ± 3 K
• Number of distinct elements: 3
• 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: 0.0429
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No