Information card for entry 1556156

Structure parameters

• Formula: C16 H19 F6 I O6 S2
• Calculated formula: C16 H19 F6 I O6 S2
• SMILES: [I+](c1ccccc1)/C=C(OS(=O)(=O)C(F)(F)F)\CCCCCC.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Metal-free [2 + 2 + 1] annulation of alkynes, nitriles, and oxygen atoms: iodine(III)-mediated synthesis of highly substituted oxazoles.
• Authors of publication: Saito, Akio; Taniguchi, Akihiro; Kambara, Yui; Hanzawa, Yuji
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2672 - 2675
• a: 7.9401 ± 0.0004 Å
• b: 11.866 ± 0.0005 Å
• c: 12.2428 ± 0.0005 Å
• α: 89.151 ± 0.003°
• β: 82.917 ± 0.003°
• γ: 83.972 ± 0.003°
• Cell volume: 1138.35 ± 0.09 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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 significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No