Information card for entry 7218385

Structure parameters

• Formula: C8 H8 Br I O
• Calculated formula: C8 H8 Br I O
• SMILES: Brc1ccc(cc1)C(CI)O
• Title of publication: Direct Synthesis of α-Hydroxyacetophenones Through Molecule Iodine Activation of Carbon‒Carbon Double Bonds
• Authors of publication: Wu, An-Xin; Wu, Xia; Gao, Qinghe; Lian, Mi; Liu, Shan
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 13.414 ± 0.003 Å
• b: 4.5553 ± 0.0008 Å
• c: 15.692 ± 0.003 Å
• α: 90°
• β: 100.321 ± 0.003°
• γ: 90°
• Cell volume: 943.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0609
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No