Information card for entry 7132299

Structure parameters

• Formula: C21 H24 Cl F6 I O2
• Calculated formula: C21 H24 Cl F6 I O2
• SMILES: [I]1(OC(c2c1cccc2)(C(F)(F)F)C(F)(F)F)/C=C(Cl)/[C@@]1(O)[C@@H](CC[C@H](C1)C)C(C)C
• Title of publication: One-pot synthesis of functionalized bis(trifluoromethylated)benziodoxoles from iodine(I) precursors.
• Authors of publication: Milzarek, Tobias M.; Ramirez, Nieves P.; Liu, Xing-Yu; Waser, Jerome
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 84
• Pages of publication: 12637 - 12640
• a: 8.94012 ± 0.00013 Å
• b: 12.9377 ± 0.0002 Å
• c: 9.96505 ± 0.00014 Å
• α: 90°
• β: 93.8561 ± 0.0013°
• γ: 90°
• Cell volume: 1149.99 ± 0.03 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No