Information card for entry 4037506

Structure parameters

• Formula: C18 H13 F2 N3 S
• Calculated formula: C18 H13 F2 N3 S
• SMILES: s1c(C(n2nnc3c2cccc3)(c2ccccc2)C(F)F)ccc1
• Title of publication: Metal-Free Three-Component Regioselective Aminofluorination of Styrene Derivatives.
• Authors of publication: Zhang, Qiao; Zheng, Guangfan; Zhang, Qian; Li, Yan; Zhang, Qian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 15
• Pages of publication: 8258 - 8266
• a: 8.765 Å
• b: 13.009 Å
• c: 13.962 Å
• α: 90°
• β: 103.9°
• γ: 90°
• Cell volume: 1545.38 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.214
• Weighted residual factors for all reflections included in the refinement: 0.222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.645
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No