Information card for entry 7129184

Structure parameters

• Formula: C14 H11 Cl F N O2
• Calculated formula: C14 H11 Cl F N O2
• SMILES: c1cc(ccc1c1c(cc(C(=O)OCC)nc1)F)Cl
• Title of publication: Cu/Base Co-catalyzed [3 + 3] Cycloaddition for the Synthesis of Highly Functionalized 4-Fluoropyridines
• Authors of publication: Dong, Jinhuan; Feng, Wanzhong; Wang, Lei; Li, Mei; Chen, Zhe; Xu, Xianxiu
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 7.3135 ± 0.0007 Å
• b: 7.6484 ± 0.0006 Å
• c: 12.3996 ± 0.0011 Å
• α: 103.627 ± 0.007°
• β: 97.874 ± 0.008°
• γ: 98.131 ± 0.007°
• Cell volume: 656.75 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0603
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No