Information card for entry 1574204

Structure parameters

• Formula: C29 H25 Cl3 F3 O4 P S
• Calculated formula: C29 H25 Cl3 F3 O4 P S
• SMILES: [P+](C(OC(C)C)c1ccccc1)(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.[O-]S(=O)(=O)C(F)(F)F
• Title of publication: Direct synthesis of ethers from alcohols & aldehydes enabled by an oxocarbenium ion interception strategy
• Authors of publication: Curran, Dara T.; Szydło, Marcin; Müller-Bunz, Helge; Nikitin, Kirill; Byrne, Peter A.
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 6991 - 7003
• a: 9.49648 ± 0.00007 Å
• b: 16.7085 ± 0.00012 Å
• c: 18.7984 ± 0.00013 Å
• α: 90°
• β: 95.9804 ± 0.0006°
• γ: 90°
• Cell volume: 2966.55 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No