Information card for entry 4026569

Structure parameters

• Formula: C27 H21 F3 N2 O8
• Calculated formula: C27 H21 F3 N2 O8
• SMILES: FC(F)(F)[C@H]1[C@@H]([C@]1(Cc1ccccc1)COC(=O)c1ccc(N(=O)=O)cc1)COC(=O)c1ccc(N(=O)=O)cc1.FC(F)(F)[C@@H]1[C@H]([C@@]1(Cc1ccccc1)COC(=O)c1ccc(N(=O)=O)cc1)COC(=O)c1ccc(N(=O)=O)cc1
• Title of publication: β-(Trifluoromethyl)vinyl Sulfonium Salts: Preparation and Reactions with Active Methylene and Methenyl Compounds
• Authors of publication: Hao Lin; Qilong Shen; Long Lu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7359 - 7369
• a: 9.6406 ± 0.0011 Å
• b: 12.0965 ± 0.0014 Å
• c: 12.8257 ± 0.0015 Å
• α: 69.462 ± 0.002°
• β: 74.343 ± 0.002°
• γ: 66.94 ± 0.002°
• Cell volume: 1273.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No