Information card for entry 1553583

Structure parameters

• Formula: C18 H15 Br2 F3
• Calculated formula: C18 H15 Br2 F3
• SMILES: Br/C(=C(\Br)C(C(F)(F)F)c1c(C)cc(cc1)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: 16.4974 ± 0.0002 Å
• b: 6.84171 ± 0.0001 Å
• c: 28.6498 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3233.72 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No