Information card for entry 7132155

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: 7.8993 ± 0.0005 Å
• b: 11.6888 ± 0.0007 Å
• c: 12.4066 ± 0.0008 Å
• α: 113.99 ± 0.002°
• β: 103.914 ± 0.002°
• γ: 90.572 ± 0.002°
• Cell volume: 1008.35 ± 0.11 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.1088
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No