Information card for entry 7133794

Structure parameters

• Formula: C12 H7 Cl F3 N3 O2
• Calculated formula: C12 H7 Cl F3 N3 O2
• Title of publication: The [3 + 2] Annulation of In Situ Formed Trifluorodiazoethane with 4-Nitroisoxazoles: Access to Trifluoromethylpyrazolo[3,4-d]isoxazoles
• Authors of publication: Wang, Huamin; Meng, Li-Qin; Niu, Wenjing; Yang, Wan-Qi; Ou, Yu; Lin, Ying-Wu
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 7.0457 ± 0.0006 Å
• b: 23.6493 ± 0.0019 Å
• c: 30.637 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5104.9 ± 0.8 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No