Information card for entry 1553582

Structure parameters

• Formula: C20 H20 Br F3 O2
• Calculated formula: C20 H20 Br F3 O2
• SMILES: Br/C(=C\C(F)(F)F)C(c1c(C)cc(cc1)C)c1c(OC)ccc(OC)c1
• 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: 8.3533 ± 0.0005 Å
• b: 9.4941 ± 0.0004 Å
• c: 12.1934 ± 0.0007 Å
• α: 100.216 ± 0.004°
• β: 97.306 ± 0.005°
• γ: 100.289 ± 0.004°
• Cell volume: 923.7 ± 0.09 ų
• Cell temperature: 105 ± 8 K
• Ambient diffraction temperature: 105 ± 8 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: 0.0345
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No