Information card for entry 7151690

Structure parameters

• Formula: C14 H11 Cl F7 N O2 S
• Calculated formula: C14 H11 Cl F7 N O2 S
• SMILES: S(N1[C@@H](O)C[C@@H](C=C1C(F)(F)F)c1ccccc1)(=O)C(F)(F)C(Cl)(F)F.S(N1[C@H](O)C[C@H](C=C1C(F)(F)F)c1ccccc1)(=O)C(F)(F)C(Cl)(F)F
• Title of publication: Per(poly)fluoroalkanesulfinamides assisted diastereoselective three-component inverse-electron-demand aza Diels-Alder reaction.
• Authors of publication: Li, Peng; Liu, Li-Juan; Liu, Jin-Tao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 74 - 77
• a: 12.1841 ± 0.0015 Å
• b: 5.7816 ± 0.0007 Å
• c: 24.406 ± 0.003 Å
• α: 90°
• β: 99.492 ± 0.002°
• γ: 90°
• Cell volume: 1695.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.2257
• Weighted residual factors for all reflections included in the refinement: 0.2394
• 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