Information card for entry 7154580

Structure parameters

• Formula: C22 H16 Cl F3
• Calculated formula: C22 H16 Cl F3
• SMILES: Clc1ccc(cc1)[C@H]1c2ccccc2[C@](C(F)(F)F)(c2ccccc2)C1.Clc1ccc(cc1)[C@@H]1c2ccccc2[C@@](C(F)(F)F)(c2ccccc2)C1
• Title of publication: Reactions of CF3-enones with arenes under superelectrophilic activation: a pathway to trans-1,3-diaryl-1-CF3-indanes, new cannabinoid receptor ligands.
• Authors of publication: Iakovenko, Roman O.; Kazakova, Anna N.; Muzalevskiy, Vasiliy M.; Ivanov, Alexander Yu; Boyarskaya, Irina A.; Chicca, Andrea; Petrucci, Vanessa; Gertsch, Jürg; Krasavin, Mikhail; Starova, Galina L.; Zolotarev, Andrey A.; Avdontceva, Margarita S.; Nenajdenko, Valentine G.; Vasilyev, Aleksander V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 33
• Pages of publication: 8827 - 8842
• a: 10.5842 ± 0.0004 Å
• b: 9.2772 ± 0.0003 Å
• c: 17.8208 ± 0.0006 Å
• α: 90°
• β: 90.018 ± 0.003°
• γ: 90°
• Cell volume: 1749.86 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0442
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No