Information card for entry 7120226

Structure parameters

• Chemical name: (3-oxo-1-phenylbutyl)triphenylphosphoniumtrifluoromethanesulfonate
• Formula: C29 H26 F3 O4 P S
• Calculated formula: C29 H26 F3 O4 P S
• SMILES: CC(=O)CC(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Concise synthesis of oxacyclic compounds using highly discriminative two-way transformations of α,β-unsaturated esters in the presence of enones
• Authors of publication: Morita, Kenta; Ohta, Reiya; Aoyama, Hiroshi; Yahata, Kenzo; Arisawa, Mitsuhiro; Fujioka, Hiromichi
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 17.1568 ± 0.0003 Å
• b: 31.6078 ± 0.0006 Å
• c: 19.9304 ± 0.0004 Å
• α: 90°
• β: 96.761 ± 0.001°
• γ: 90°
• Cell volume: 10732.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.2098
• Weighted residual factors for all reflections included in the refinement: 0.2349
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No