Information card for entry 4022477

Structure parameters

• Chemical name: (4aR,6S,7S,8R,8aS)-7,8-diacetyloxy-6-methylhexahydro-4aH-[1,4]dithiino [2,3b]pyran.
• Formula: C12 H18 O5 S2
• Calculated formula: C12 H18 O5 S2
• SMILES: S1[C@@H]2[C@@H](SCC1)O[C@H]([C@H](OC(=O)C)[C@H]2OC(=O)C)C
• Title of publication: Conformational Analysis of Sulfur-Containing 6-Deoxy-L-hexose Derivatives by Molecular Modeling and NMR Spectroscopy. A Theoretical Study and Experimental Evidence of Intramolecular Nonbonded Interactions between Sulfur and Oxygen
• Authors of publication: Mabel Fragoso-Serrano; Georgina Guillén-Jaramillo; Rogelio Pereda-Miranda; Carlos M. Cerda-García-Rojas
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 7167 - 7175
• a: 9.1347 ± 0.0003 Å
• b: 9.4741 ± 0.0003 Å
• c: 18.1026 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1566.65 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0479
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No