Information card for entry 4127168

Structure parameters

• Formula: C17 H21 N O2 S2
• Calculated formula: C17 H21 N O2 S2
• SMILES: S1CCCSC[C@@]1(c1cc(OC)cc(OC)c1)c1[nH]ccc1
• Title of publication: Chiral Phosphoric Acid Catalyzed Enantioselective Ring Expansion Reaction of 1,3-Dithiane Derivatives: Case Study of the Nature of Ion-Pairing Interaction.
• Authors of publication: Li, Feng; Korenaga, Toshinobu; Nakanishi, Taishi; Kikuchi, Jun; Terada, Masahiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 8.539 ± 0.004 Å
• b: 10.087 ± 0.005 Å
• c: 10.417 ± 0.004 Å
• α: 105.258 ± 0.007°
• β: 99.266 ± 0.013°
• γ: 100.55 ± 0.02°
• Cell volume: 830 ± 0.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No