Information card for entry 7131438

Structure parameters

• Formula: C13 H13 F4 I O3
• Calculated formula: C13 H13 F4 I O3
• SMILES: [C@@H]1(C[C@@]([C@@](c2ccc(cc2)OC)(O1)O)(C(F)(F)F)F)CI.[C@H]1(C[C@]([C@](c2ccc(cc2)OC)(O1)O)(C(F)(F)F)F)CI
• Title of publication: Exploring F/CF3 substituted oxocarbenium ions for the diastereoselective assembly of highly substituted tetrahydrofurans
• Authors of publication: Fernandes, Anthony J.; Michelet, Bastien; Panossian, Armen; Martin-Mingot, Agnès; Leroux, Frédéric R.; Thibaudeau, Sébastien
• Journal of publication: Chemical Communications
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 27
• Pages of publication: 4083 - 4086
• a: 10.1192 ± 0.0003 Å
• b: 12.0673 ± 0.0003 Å
• c: 13.3266 ± 0.0004 Å
• α: 88.792 ± 0.001°
• β: 77.967 ± 0.001°
• γ: 67.58 ± 0.001°
• Cell volume: 1468.2 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections included in the refinement: 0.0454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No