Information card for entry 7133793

Structure parameters

• Formula: C20 H12 F6 N8 O
• Calculated formula: C20 H12 F6 N8 O
• Title of publication: The [3+2] annulation of <i>in situ</i> formed trifluorodiazoethane with 4-nitroisoxazoles: access to trifluoromethylpyrazolo[3,4-<i>d</i>]isoxazoles.
• Authors of publication: Wang, Huamin; Meng, Li-Qin; Niu, Wenjing; Yang, Wan-Qi; Ou, Yu; Lin, Ying-Wu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 85
• Pages of publication: 12425 - 12428
• a: 7.5837 ± 0.0006 Å
• b: 8.1452 ± 0.0007 Å
• c: 16.1468 ± 0.0013 Å
• α: 95.204 ± 0.003°
• β: 93.854 ± 0.003°
• γ: 90.608 ± 0.004°
• Cell volume: 990.9 ± 0.14 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0484
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No