Information card for entry 4025630

Structure parameters

• Formula: C12 H14 O4 S
• Calculated formula: C12 H14 O4 S
• SMILES: S([C@H]1C(=O)O[C@H]([C@H]1O)C)c1ccc(OC)cc1.S([C@@H]1C(=O)O[C@@H]([C@@H]1O)C)c1ccc(OC)cc1
• Title of publication: Stereoisomerization of β-Hydroxy-α-sulfenyl-γ-butyrolactones Controlled by Two Concomitant 1,4-Type Nonbonded Sulfur-Oxygen Interactions As Analyzed by X-ray Crystallography
• Authors of publication: Florenci V. González; Amit Jain; Santiago Rodríguez; José A. Sáez; Cristian Vicent; Gabriel Peris
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5888 - 5894
• a: 6.713 ± 0.0009 Å
• b: 8.3292 ± 0.0011 Å
• c: 21.452 ± 0.003 Å
• α: 90°
• β: 94.835 ± 0.003°
• γ: 90°
• Cell volume: 1195.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes