Information card for entry 4025626

Structure parameters

• Formula: C16 H13 F O3 S
• Calculated formula: C16 H13 F O3 S
• SMILES: S([C@H]1C(=O)O[C@H]([C@H]1O)c1ccccc1)c1ccc(F)cc1.S([C@@H]1C(=O)O[C@@H]([C@@H]1O)c1ccccc1)c1ccc(F)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: 8.7132 ± 0.0017 Å
• b: 5.6561 ± 0.0011 Å
• c: 28.874 ± 0.006 Å
• α: 90°
• β: 91.27 ± 0.03°
• γ: 90°
• Cell volume: 1422.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 571 ± 2 K
• Number of distinct elements: 5
• 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: 0.0968
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes