Information card for entry 1558969

Structure parameters

• Formula: C18 H16 O5 S
• Calculated formula: C18 H16 O5 S
• SMILES: S1(=O)Cc2c(ccc(C(=O)OC)c2)c2ccc(C(=O)OC)cc2C1
• Title of publication: Lewis Acid-Assisted Ir(III) Reductive Elimination Enables Construction of Seven-Membered-Ring Sulfoxides
• Authors of publication: He, Chuan; Yang, Wu; Li, Yingzi; Zhu, Jiefeng; Liu, Wentan; Ke, Jie
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 4.9916 ± 0.0003 Å
• b: 12.1921 ± 0.0006 Å
• c: 13.9226 ± 0.0008 Å
• α: 69.159 ± 0.002°
• β: 87.173 ± 0.002°
• γ: 79.345 ± 0.002°
• Cell volume: 778.09 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No