Information card for entry 4111147

Structure parameters

• Formula: C20 H24 N2 O6 S
• Calculated formula: C20 H24 N2 O6 S
• SMILES: S([C@H]1[C@H](C(=O)N2C(=O)OC[C@@H]2C(C)C)CCCC1)C(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Intramolecular Sulfur Transfer in N-Enoyl Oxazolidine-2-thiones Promoted by Brønsted Acids. Practical Asymmetric Synthesis of β-Mercapto Carboxylic Acids and Mechanistic Insights
• Authors of publication: Claudio Palomo; Mikel Oiarbide; Rosa López; Pedro B. González; Enrique Gómez-Bengoa; José M. Saá; Anthony Linden
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 15236 - 15247
• a: 6.4393 ± 0.0001 Å
• b: 14.0592 ± 0.0003 Å
• c: 22.5672 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2043.04 ± 0.06 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No