Information card for entry 1555073

Structure parameters

• Formula: C24 H19 Cl2 F3 O2
• Calculated formula: C24 H19 Cl2 F3 O2
• SMILES: Clc1c(Cl)cc([C@H]2c3c(cc(OC)c(OC)c3)[C@](c3ccccc3)(C2)C(F)(F)F)cc1.Clc1c(Cl)cc([C@@H]2c3c(cc(OC)c(OC)c3)[C@@](c3ccccc3)(C2)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: 9.2224 ± 0.0005 Å
• b: 10.2968 ± 0.0005 Å
• c: 11.9735 ± 0.0005 Å
• α: 74.791 ± 0.004°
• β: 80.463 ± 0.004°
• γ: 72.449 ± 0.005°
• Cell volume: 1041.48 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No