Information card for entry 1576448

Structure parameters

• Formula: C12 H15 N O3 S
• Calculated formula: C12 H15 N O3 S
• 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: 12.69645 ± 0.00013 Å
• b: 5.25071 ± 0.00005 Å
• c: 18.54221 ± 0.00017 Å
• α: 90°
• β: 94.5151 ± 0.0009°
• γ: 90°
• Cell volume: 1232.29 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No