Information card for entry 7132156

Structure parameters

• Formula: C17 H17 F3 N4 O6
• Calculated formula: C17 H17 F3 N4 O6
• Title of publication: Formal (4+2) cycloaddition of azoalkenes with trifluoromethylimidoyl sulfoxonium ylides: synthesis of trifluoromethyl pyridazine derivatives
• Authors of publication: Wang, Jie; Wang, Shan-Shan; Xiao, Jun; He, Yu-Jie; Wu, Xin-Yan; Li, Xingguang; Liu, Pei-Nian
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 9.0815 ± 0.0008 Å
• b: 9.9989 ± 0.0009 Å
• c: 11.207 ± 0.001 Å
• α: 95.562 ± 0.003°
• β: 100.951 ± 0.003°
• γ: 93.877 ± 0.003°
• Cell volume: 990.56 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No