Information card for entry 4115701

Structure parameters

• Formula: C14 H21 N O4 S
• Calculated formula: C14 H21 N O4 S
• SMILES: S([C@@H]1[C@@H]2[C@@H]3[C@H](O1)OC=C([C@H]3CC2)C(=O)N(C)OC)CC.S([C@H]1[C@H]2[C@H]3[C@@H](O1)OC=C([C@@H]3CC2)C(=O)N(C)OC)CC
• Title of publication: Synthesis of (Z)-2-Acyl-2-enals via Retrocycloadditions of 5-Acyl-4-alkyl-4H-1,3-dioxins: Application in the Total Synthesis of the Cytotoxin (\±)-Euplotin A
• Authors of publication: Ronald A. Aungst; Raymond L. Funk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 9455 - 9456
• a: 5.6577 ± 0.0007 Å
• b: 9.9499 ± 0.0012 Å
• c: 13.5249 ± 0.0017 Å
• α: 89.942 ± 0.002°
• β: 87.724 ± 0.002°
• γ: 74.343 ± 0.002°
• Cell volume: 732.5 ± 0.16 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0836
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No