Information card for entry 1555070

Structure parameters

• Formula: C25 H23 F3
• Calculated formula: C25 H23 F3
• SMILES: FC(F)(F)[C@@]1(c2c([C@@H](c3ccccc3)C1)c(c(cc2C)C)C)c1ccccc1.FC(F)(F)[C@]1(c2c([C@H](c3ccccc3)C1)c(c(cc2C)C)C)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: 10.5544 ± 0.0004 Å
• b: 15.4584 ± 0.0006 Å
• c: 12.2743 ± 0.0004 Å
• α: 90°
• β: 102.702 ± 0.004°
• γ: 90°
• Cell volume: 1953.59 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No