Information card for entry 7130387

Structure parameters

• Formula: C20 H29 I O5 S
• Calculated formula: C20 H29 I O5 S
• Title of publication: Aryl iodine-catalysed divergent synthesis of isobenzofuranones and isocoumarins via oxidative 1,2-aryl migration/elimination
• Authors of publication: He, Jiaxin; Zhang, Jingran; Li, Xuemin; Shi, Haofeng; Du, Yunfei
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 14.715 ± 0.003 Å
• b: 7.085 ± 0.0014 Å
• c: 21.523 ± 0.004 Å
• α: 90°
• β: 107.03 ± 0.03°
• γ: 90°
• Cell volume: 2145.5 ± 0.8 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• 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: 0.068
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No