Information card for entry 7245470

Structure parameters

• Formula: C9 H5 F N2 O3
• Calculated formula: C9 H5 F N2 O3
• SMILES: Fc1cc(c2nocc2N(=O)=O)ccc1
• Title of publication: Discovery of 4-nitro-3-phenylisoxazole derivatives as potent antibacterial agents derived from the studies of [3 + 2] cycloaddition
• Authors of publication: Zhang, Yan; Long, Zhiwu; Yan, Longjia; Liu, Li; Yang, Lan; Le, Yi
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 39
• Pages of publication: 25633 - 25638
• a: 18.358 ± 0.0017 Å
• b: 5.6716 ± 0.0008 Å
• c: 8.2983 ± 0.0011 Å
• α: 90°
• β: 93.85 ± 0.002°
• γ: 90°
• Cell volume: 862.06 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1303
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2208
• Weighted residual factors for all reflections included in the refinement: 0.2481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No