Information card for entry 4022543

Structure parameters

• Chemical name: (2S,3S,4R) 3,4-O-isopropylidene-2-phenyl-tetrahydrofuran-3,4-diol
• Formula: C11 H18 O3 S2
• Calculated formula: C11 H18 O3 S2
• SMILES: S1C(SCCC1)[C@H]1OC[C@H]2OC(O[C@@H]12)(C)C
• Title of publication: Addition of Lithiated C-Nucleophiles to 2,3-O-Isopropylidene-D-erythronolactone: Stereoselective Formation of a Furanose C-Disaccharide
• Authors of publication: Jason L. McCartney; Christopher T. Meta; Robert M. Cicchillo; Matthew D. Bernardina; Timothy R. Wagner; Peter Norris
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 10152 - 10155
• a: 6.5719 ± 0.0006 Å
• b: 9.6793 ± 0.0005 Å
• c: 10.2878 ± 0.0005 Å
• α: 90°
• β: 99.94 ± 0.006°
• γ: 90°
• Cell volume: 644.6 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0309
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No