Information card for entry 1553586

Structure parameters

• Formula: C19 H17 Br Cl F3
• Calculated formula: C19 H17 Br Cl F3
• SMILES: Br/C(=C\C(F)(F)F)C(c1ccc(cc1)Cl)c1cc(c(cc1C)C)C
• 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: 8.2233 ± 0.0003 Å
• b: 22.8182 ± 0.0007 Å
• c: 10.0565 ± 0.0003 Å
• α: 90°
• β: 109.447 ± 0.004°
• γ: 90°
• Cell volume: 1779.36 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No