Information card for entry 7159514

Structure parameters

• Chemical name: ethyl (E)-3-(2-(dimethylamino)-2-oxoethyl)-5,5-dimethyl-4-((methylthio)methyl)hex-2-enoate
• Formula: C16 H29 N O3 S
• Calculated formula: C16 H29 N O3 S
• SMILES: S(CC(C(=C\C(=O)OCC)\CC(=O)N(C)C)C(C)(C)C)C
• Title of publication: Transition metal-free [2,3]-sigmatropic rearrangement in the reaction of sulfur ylides with allenoates.
• Authors of publication: García-Castro, Miguel; Moya-Utrera, Federico; Sarabia, Francisco
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 30
• Pages of publication: 6096 - 6102
• a: 7.424 ± 0.0003 Å
• b: 8.9236 ± 0.0004 Å
• c: 14.0704 ± 0.0006 Å
• α: 104.564 ± 0.004°
• β: 99.048 ± 0.003°
• γ: 94.974 ± 0.004°
• Cell volume: 883.16 ± 0.07 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No