Information card for entry 7154577

Structure parameters

• Formula: C22 H17 F3
• Calculated formula: C22 H17 F3
• SMILES: [C@@]1(C[C@@H](c2ccccc12)c1ccccc1)(C(F)(F)F)c1ccccc1.[C@]1(C[C@H](c2ccccc12)c1ccccc1)(C(F)(F)F)c1ccccc1
• 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: 11.8946 ± 0.0017 Å
• b: 9.771 ± 0.0006 Å
• c: 14.6459 ± 0.0014 Å
• α: 90°
• β: 94.988 ± 0.009°
• γ: 90°
• Cell volume: 1695.7 ± 0.3 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: 0.1158
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No