Information card for entry 1553581

Structure parameters

• Formula: C20 H20 Br F3 O
• Calculated formula: C20 H20 Br F3 O
• SMILES: Br[C@@H]1[C@@H](c2ccc(OC)cc2)c2c(c(cc(c2C)C)C)[C@H]1C(F)(F)F.Br[C@H]1[C@H](c2ccc(OC)cc2)c2c(c(cc(c2C)C)C)[C@@H]1C(F)(F)F
• Title of publication: Brominated CF3-allyl alcohols as multicentered electrophiles in TfOH promoted reactions with arenes
• Authors of publication: Kazakova, Anna N.; Iakovenko, Roman O.; Boyarskaya, Irina A.; Ivanov, Alexander Yu.; Avdontceva, Margarita S.; Zolotarev, Andrei A.; Panikorovsky, Taras L.; Starova, Galina L.; Nenajdenko, Valentine G.; Vasilyev, Aleksander V.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 255
• a: 7.8481 ± 0.0005 Å
• b: 10.5581 ± 0.0007 Å
• c: 12.2042 ± 0.001 Å
• α: 75.472 ± 0.006°
• β: 72.741 ± 0.006°
• γ: 72.301 ± 0.006°
• Cell volume: 905.55 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0414
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No