Information card for entry 7133792

Structure parameters

• Formula: C11 H6 F3 N3 O
• Calculated formula: C11 H6 F3 N3 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: 12.0758 ± 0.0005 Å
• b: 12.1758 ± 0.0006 Å
• c: 6.8549 ± 0.0003 Å
• α: 90°
• β: 97.473 ± 0.002°
• γ: 90°
• Cell volume: 999.33 ± 0.08 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No