Information card for entry 4031504

Structure parameters

• Formula: C20 H21 F3
• Calculated formula: C20 H21 F3
• SMILES: FC(F)(F)[C@H]1c2c(cc(c(C)c2[C@@H](c2ccc(cc2)C)C1)C)C.FC(F)(F)[C@@H]1c2c(cc(c(C)c2[C@H](c2ccc(cc2)C)C1)C)C
• Title of publication: Acid-Promoted Reaction of Trifluoromethylated Allyl Alcohols with Arenes. Stereoselective Synthesis of CF3-Alkenes and CF3-Indanes.
• Authors of publication: Kazakova, Anna N.; Iakovenko, Roman O.; Boyarskaya, Irina A.; Nenajdenko, Valentine G.; Vasilyev, Aleksander V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 19
• Pages of publication: 9506 - 9517
• a: 8.7135 ± 0.0003 Å
• b: 13.2562 ± 0.0004 Å
• c: 14.5624 ± 0.0005 Å
• α: 90°
• β: 105.533 ± 0.004°
• γ: 90°
• Cell volume: 1620.64 ± 0.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No