Information card for entry 4025625

Structure parameters

• Formula: C13 H16 O3 S
• Calculated formula: C13 H16 O3 S
• SMILES: S([C@H]1[C@@H](O)[C@H](OC1=O)C(C)C)c1ccccc1.S([C@@H]1[C@H](O)[C@@H](OC1=O)C(C)C)c1ccccc1
• 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: 23.883 ± 0.004 Å
• b: 12.951 ± 0.002 Å
• c: 8.6539 ± 0.0015 Å
• α: 90°
• β: 94.354 ± 0.004°
• γ: 90°
• Cell volume: 2669 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No