Information card for entry 7129182

Structure parameters

• Formula: C18 H13 Cl F N O2 S
• Calculated formula: C18 H13 Cl F N O2 S
• SMILES: c1(ccccc1c1cnc(cc1F)S(=O)(=O)c1ccc(cc1)C)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: 8.5995 ± 0.0005 Å
• b: 11.0868 ± 0.0007 Å
• c: 18.5904 ± 0.0014 Å
• α: 96.689 ± 0.006°
• β: 101.847 ± 0.006°
• γ: 99.853 ± 0.005°
• Cell volume: 1687.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No