Information card for entry 4516835

Structure parameters

• Formula: C20 H14 F6 O4
• Calculated formula: C20 H14 F6 O4
• SMILES: O1[C@@](OC(=C\C(=O)OC)/[C@@]1(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F.O1[C@](OC(=C\C(=O)OC)/[C@]1(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
• Title of publication: Substrate-Controlled Product Divergence: Silver-Catalyzed Reaction of Trifluoromethyl Ketones with Terminal Alkynes.
• Authors of publication: Li, Fang-Ling; Wang, Lei; Li, Cui-Hua; Liu, Ning; Dai, Bin
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 1104 - 1115
• a: 9.796 Å
• b: 18.22 Å
• c: 22.12 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3948.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0833
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No