Information card for entry 4518248

Structure parameters

• Formula: C19 H17 N O5 S
• Calculated formula: C19 H17 N O5 S
• Title of publication: Modular Synthesis of Medium-Sized Fluorinated and Nonfluorinated Heterocyclic Lactones by Sequential CN-Bond-Cleaving Ring Expansion under Pd Catalysis
• Authors of publication: Uno, Hiroto; Kawai, Koki; Shiro, Motoo; Shibata, Norio
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 14117 - 14126
• a: 8.91 ± 0.0003 Å
• b: 10.057 ± 0.0003 Å
• c: 20.0309 ± 0.0006 Å
• α: 90°
• β: 102.026 ± 0.008°
• γ: 90°
• Cell volume: 1755.53 ± 0.11 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.0432
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No