Information card for entry 1553585

Structure parameters

• Formula: C17 H12 Br F3
• Calculated formula: C17 H12 Br F3
• SMILES: BrC1=C(c2c(C1C(F)(F)F)cc(cc2)C)c1ccccc1
• 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: 22.8229 ± 0.0015 Å
• b: 7.4881 ± 0.0004 Å
• c: 16.5828 ± 0.0011 Å
• α: 90°
• β: 102.102 ± 0.007°
• γ: 90°
• Cell volume: 2771 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No