Information card for entry 1576804

Structure parameters

• Formula: C19 H21 F8 N2 O3 P S
• Calculated formula: C19 H21 F8 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: 9.6269 ± 0.0006 Å
• b: 26.2948 ± 0.0018 Å
• c: 18.146 ± 0.0013 Å
• α: 90°
• β: 92.044 ± 0.006°
• γ: 90°
• Cell volume: 4590.5 ± 0.5 ų
• Cell temperature: 99.94 ± 0.13 K
• Ambient diffraction temperature: 99.94 ± 0.13 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No