Information card for entry 1504983

Structure parameters

• Formula: C15 H15 F15 N4 O6 S2
• Calculated formula: C15 H15 F15 N4 O6 S2
• SMILES: S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.FC(F)(F)Cn1c[n+](cc1C[C@H](NCC(F)(F)F)C(=O)OC)CC(F)(F)F
• Title of publication: Fluoroalkylation of imidazoles by hypervalent iodonium salts.
• Authors of publication: Lu, Changqing; VanDerveer, Don; DesMarteau, Darryl D.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 24
• Pages of publication: 5565 - 5568
• a: 9.4561 ± 0.0019 Å
• b: 12.914 ± 0.003 Å
• c: 11.47 ± 0.002 Å
• α: 90°
• β: 109.58 ± 0.03°
• γ: 90°
• Cell volume: 1319.7 ± 0.5 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 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: 0.0334
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No