Information card for entry 1568824

Structure parameters

• Chemical name: [3-Methoxy-5-(methoxycarbonyl)isoxazol-4-yl](4-methoxyphenyl)iodonium 2,2,2-trifluoroacetate
• Formula: C15 H13 F3 I N O7
• Calculated formula: C15 H13 F3 I N O7
• SMILES: [I+](c1c(OC)noc1C(=O)OC)c1ccc(OC)cc1.FC(F)(F)C(=O)[O-]
• Title of publication: [3-Methoxy-5-(methoxycarbonyl)isoxazol-4-yl](4-methoxyphenyl)iodonium 2,2,2-trifluoroacetate
• Authors of publication: Abdul Manan, Mohd Abdul Fatah; Cordes, David B.; Slawin, Alexandra M. Z.; O'Hagan, David
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: 4
• Pages of publication: x230300
• a: 8.436 ± 0.002 Å
• b: 10.75 ± 0.003 Å
• c: 11.338 ± 0.003 Å
• α: 113.913 ± 0.005°
• β: 97.392 ± 0.004°
• γ: 98.975 ± 0.005°
• Cell volume: 907.2 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No