Information card for entry 4518245

Structure parameters

• Formula: C27.5 H28 F2 N O6.5 S
• Calculated formula: C27.5 H28 F2 N O6.5 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: 11.9745 ± 0.0006 Å
• b: 8.5948 ± 0.0005 Å
• c: 25.5692 ± 0.0012 Å
• α: 90°
• β: 103.368 ± 0.007°
• γ: 90°
• Cell volume: 2560.2 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No