Information card for entry 4037950

Structure parameters

• Formula: C26 H29 N O6 S
• Calculated formula: C26 H29 N O6 S
• SMILES: c1(ccccc1)C(=O)N[C@@H](c1c(cc(cc1OC)OC)OC)[C@H](C)S(=O)(=O)c1ccc(cc1)C.c1(ccccc1)C(=O)N[C@H](c1c(cc(cc1OC)OC)OC)[C@@H](C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Iron(III)-Mediated Oxy-Sulfonylation of Enamides with Sodium and Lithium Sulfinates.
• Authors of publication: Kramer, Philipp; Ha Aczkiewicz, Miro; Sun, Yu; Kelm, Harald; Manolikakes, Georg
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.3967 ± 0.0002 Å
• b: 14.1104 ± 0.0002 Å
• c: 18.2896 ± 0.0004 Å
• α: 90°
• β: 94.481 ± 0.002°
• γ: 90°
• Cell volume: 2417.63 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No