Information card for entry 7218384

Structure parameters

• Formula: C8 H7 Br O2
• Calculated formula: C8 H7 Br O2
• SMILES: Brc1ccc(cc1)C(=O)CO
• 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: 4.6871 ± 0.0006 Å
• b: 5.3721 ± 0.0007 Å
• c: 15.9 ± 0.002 Å
• α: 90°
• β: 97.381 ± 0.002°
• γ: 90°
• Cell volume: 397.04 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No