Information card for entry 1574288

Structure parameters

• Formula: C20 H15 F6 I N2 O4
• Calculated formula: C20 H15 F6 I N2 O4
• SMILES: [I]1(OC(c2c1cccc2)(C(F)(F)F)C(F)(F)F)n1nc(c2c1c(OC)ccc2)C(=O)OCC
• Title of publication: Diazomethyl-λ3-iodane meets aryne: dipolar cycloaddition and C-to-N iodane shift leading to indazolyl-λ3-iodanes
• Authors of publication: Otsuki, Shinya; Kanemoto, Kazuya; Martos, Daniel Carter; Kwon, Eunsang; Wencel-Delord, Joanna; Yoshikai, Naohiko
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 8053 - 8059
• a: 8.3251 ± 0.0001 Å
• b: 8.8817 ± 0.0001 Å
• c: 14.9449 ± 0.0002 Å
• α: 73.42 ± 0.001°
• β: 86.607 ± 0.001°
• γ: 82.977 ± 0.001°
• Cell volume: 1050.81 ± 0.02 ų
• Cell temperature: 99.8 ± 0.3 K
• Ambient diffraction temperature: 99.8 ± 0.3 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: 0.0204
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.0417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No