Information card for entry 4127209

Structure parameters

• Formula: C18 H18 O4 S
• Calculated formula: C18 H18 O4 S
• SMILES: S(C(=O)[C@](O)([C@@H](OC(=O)C)c1ccccc1)C)c1ccccc1
• Title of publication: Catalyst-Directed Guidance of Sulfur-Substituted Enediolates to Stereoselective Carbon-Carbon Bond Formation with Aldehydes.
• Authors of publication: Uraguchi, Daisuke; Yamada, Kohei; Sato, Makoto; Ooi, Takashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 7.5795 ± 0.0014 Å
• b: 5.7344 ± 0.0012 Å
• c: 18.702 ± 0.004 Å
• α: 90°
• β: 92.404 ± 0.003°
• γ: 90°
• Cell volume: 812.1 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0204
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No