Information card for entry 1555074

Structure parameters

• Formula: C22 H15 Cl2 F3
• Calculated formula: C22 H15 Cl2 F3
• SMILES: Clc1c(Cl)ccc([C@H]2c3c([C@](c4ccccc4)(C2)C(F)(F)F)cccc3)c1.Clc1c(Cl)ccc([C@@H]2c3c([C@@](c4ccccc4)(C2)C(F)(F)F)cccc3)c1
• 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: 21.8668 ± 0.0005 Å
• b: 10.36934 ± 0.00016 Å
• c: 18.0539 ± 0.0004 Å
• α: 90°
• β: 113.947 ± 0.003°
• γ: 90°
• Cell volume: 3741.25 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No