Information card for entry 1577160

Structure parameters

• Formula: C16 H21 F N2 O4 S
• Calculated formula: C16 H21 F N2 O4 S
• Title of publication: Regioselective synthesis of aza-saccharins via anionic [1,4] Fries-type rearrangement of aryl sulfonimidoyl fluorides
• Authors of publication: Leypold, Mario; Poli, Lorenzo; Earl, Max; Putra, Okky D.; Kwapien, Karolina; Lewis, Richard J.; Murphy, John J.; Passamonti, Marta; von Sydow, Lena M.; Spelling, Victor; Asproudis, Ioannis; Sardana, Malvika; Gatti, Claudia; Seki, Hikaru; Lemaitre, Thomas; Juskaite, Radvile; Gopalakrishnan, Ranganath; Francis, Stuart J.; Gardelli, Cristina; Norrby, Per-Ola; Czechtizky, Werngard
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 8.655 ± 0.0003 Å
• b: 9.806 ± 0.0003 Å
• c: 10.832 ± 0.0003 Å
• α: 79.328 ± 0.002°
• β: 86.612 ± 0.002°
• γ: 78.397 ± 0.002°
• Cell volume: 884.73 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No