Information card for entry 4515221

Structure parameters

• Formula: C8 H8 Cl I O
• Calculated formula: C8 H8 Cl I O
• SMILES: ICC(O)c1ccc(Cl)cc1
• Title of publication: Environmentally Friendly Protocol for the Oxidative Iodofunctionalization of Olefins in a Green Solvent
• Authors of publication: Yi, Wei; Wang, Peng-Fei; Lu, Meng; Liu, Qian-Qian; Bai, Xue; Chen, Kai-Die; Zhang, Jing-Wen; Liu, Gong-Qing
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 19
• Pages of publication: 16777
• a: 13.0502 ± 0.0007 Å
• b: 4.5002 ± 0.0002 Å
• c: 15.3524 ± 0.0008 Å
• α: 90°
• β: 99.661 ± 0.005°
• γ: 90°
• Cell volume: 888.84 ± 0.08 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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 all reflections: 0.0198
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.0461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No