Information card for entry 1577172

Structure parameters

• Formula: C21 H18 Br F3 N4 O3 S2
• Calculated formula: C21 H18 Br F3 N4 O3 S2
• 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: 9.384 ± 0.0002 Å
• b: 10.3587 ± 0.0002 Å
• c: 13.1433 ± 0.0002 Å
• α: 102.06 ± 0.002°
• β: 110.539 ± 0.002°
• γ: 100.632 ± 0.002°
• Cell volume: 1122.67 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No