Information card for entry 4028509

Structure parameters

• Formula: C16 H11 F3 O2
• Calculated formula: C16 H11 F3 O2
• SMILES: c1(c(F)cc(F)cc1F)/C(=C\C(=O)OC)c1ccccc1
• Title of publication: Synthesis of Trisubstituted Alkenes via Direct Oxidative Arene-Alkene Coupling
• Authors of publication: Roderick C. Jones; Michał Gałęzowski; Donal F. O'Shea
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8044 - 8053
• a: 17.14511 ± 0.00005 Å
• b: 15.82328 ± 0.00006 Å
• c: 19.53876 ± 0.00007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5300.71 ± 0.03 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: 0.0331
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No