Information card for entry 1576795

Structure parameters

• Formula: C17 H30 F3 N2 O3 P S
• Calculated formula: C17 H30 F3 N2 O3 P S
• Title of publication: Chemoselectivity in the cationic Phospha-Wittig reaction: accessing phosphorus heterocycles, phosphaalkenes, and their annulated [4 + 2] dimers.
• Authors of publication: Royla, Philipp; Schwedtmann, Kai; Gomila, Rosa M.; Frontera, Antonio; Weigand, Jan J.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 4678 - 4687
• a: 9.5421 ± 0.0001 Å
• b: 20.016 ± 0.0002 Å
• c: 11.7739 ± 0.0002 Å
• α: 90°
• β: 100.886 ± 0.001°
• γ: 90°
• Cell volume: 2208.29 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0501
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No