Information card for entry 7159662

Structure parameters

• Formula: C11 H7 Br F2 O3
• Calculated formula: C11 H7 Br F2 O3
• SMILES: Brc1cc2OC=C(C(=O)c2cc1)C(O)C(F)F
• Title of publication: Metal-free synthesis of difluoro/trifluoromethyl carbinol-containing chromones <i>via</i> tandem cyclization of <i>o</i>-hydroxyaryl enaminones.
• Authors of publication: Wu, Long-Hui; Liu, Xia; Liu, Zhao-Wen; Chen, Zhi-Xi; Fu, Xin-Lei; Yang, Kai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 46
• Pages of publication: 9236 - 9241
• a: 11.4857 ± 0.0015 Å
• b: 9.7788 ± 0.0014 Å
• c: 9.6329 ± 0.0011 Å
• α: 90°
• β: 101.874 ± 0.012°
• γ: 90°
• Cell volume: 1058.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0867
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1727
• Weighted residual factors for all reflections included in the refinement: 0.2021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No