Information card for entry 7160955

Structure parameters

• Formula: C13 H10 Cl F2 N O2
• Calculated formula: C13 H10 Cl F2 N O2
• Title of publication: Palladium-catalyzed esterification reaction of arenes/heterocyclic carboxylic acids with difluoroallyl bromide for the efficient preparation of difluoroallyl esters.
• Authors of publication: Chen, Li; Li, Yang; Hu, Yun-Long; Chen, Xin; Chen, Mei-Ru; Zhang, Jin; Shi, Lan-Ting; Li, Hong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2026
• Journal volume: 24
• Journal issue: 5
• Pages of publication: 1114 - 1119
• a: 6.7603 ± 0.0001 Å
• b: 13.7808 ± 0.0003 Å
• c: 13.7988 ± 0.0004 Å
• α: 104.964 ± 0.002°
• β: 95.599 ± 0.002°
• γ: 90.149 ± 0.002°
• Cell volume: 1235.49 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No