Information card for entry 1558966

Structure parameters

• Formula: C14 H12 O2 S
• Calculated formula: C14 H14 O2 S
• SMILES: S1(=O)Cc2ccccc2c2ccccc2C1.O
• 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: 14.114 ± 0.0012 Å
• b: 5.0373 ± 0.0004 Å
• c: 17.2267 ± 0.0015 Å
• α: 90°
• β: 98.575 ± 0.003°
• γ: 90°
• Cell volume: 1211.07 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No