Information card for entry 4514687

Structure parameters

• Formula: C15 H11 Cl F3 N O2
• Calculated formula: C15 H11 Cl F3 N O2
• SMILES: c1cc(ccc1c1c(cc(c(C(=O)OC)n1)C)C(F)(F)F)Cl
• Title of publication: Silver-Catalyzed [3 + 3] Dipolar Cycloaddition of Trifluorodiazoethane and Glycine Imines: Access to Highly Functionalized Trifluoromethyl-Substituted Triazines and Pyridines
• Authors of publication: Chen, Zhen; Ren, Nan; Ma, Xiaoxiao; Nie, Jing; Zhang, Fa-Guang; Ma, Jun-An
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 4600
• a: 17.29 ± 0.03 Å
• b: 4.519 ± 0.007 Å
• c: 20.77 ± 0.03 Å
• α: 90°
• β: 111.24 ± 0.02°
• γ: 90°
• Cell volume: 1513 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1772
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.204
• Weighted residual factors for all reflections included in the refinement: 0.2682
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No