Information card for entry 1577166

Structure parameters

• Formula: C20 H16 Cl N5 O3 S
• Calculated formula: C20 H16 Cl N5 O3 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: 12.2083 ± 0.0001 Å
• b: 11.8406 ± 0.0001 Å
• c: 14.4366 ± 0.0001 Å
• α: 90°
• β: 109.908 ± 0.001°
• γ: 90°
• Cell volume: 1962.15 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0402
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No