Information card for entry 1576449

Structure parameters

• Formula: C22.5 H25 Cl F3 N3 O6 S2
• Calculated formula: C22.5 H25 Cl F3 N3 O6 S2
• Title of publication: Photochemical cyclization of α-amino esters to access 3-azetidinones
• Authors of publication: Hwang, Meemie U.; Gogoi, Achyut; Scurria, Matthew; Gutierrez, Osvaldo; Scheidt, Karl A.
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 25.0211 ± 0.0006 Å
• b: 8.3937 ± 0.0003 Å
• c: 25.1936 ± 0.0006 Å
• α: 90°
• β: 97.585 ± 0.002°
• γ: 90°
• Cell volume: 5244.9 ± 0.3 ų
• Cell temperature: 100.3 ± 0.6 K
• Ambient diffraction temperature: 100.3 ± 0.6 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No