Information card for entry 4037951

Structure parameters

• Formula: C18 H21 N O4 S
• Calculated formula: C18 H21 N O4 S
• SMILES: O=C(c1ccccc1)N[C@@H](OC)[C@H](C)S(=O)(=O)c1ccc(cc1)C.O=C(c1ccccc1)N[C@H](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: 22.723 ± 0.0004 Å
• b: 9.998 ± 0.0002 Å
• c: 15.819 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3593.83 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No