Information card for entry 4022991

Structure parameters

• Formula: C16 H20 O6 S
• Calculated formula: C12.8 H16 O4.8 S0.8
• SMILES: S(=O)(=O)([C@]12[C@H]([C@H](OC)O[C@@H]2C1)CC(=O)OC)c1ccc(cc1)C
• Title of publication: Diastereoselective Michael Initiated Ring Closure on Vinyl Sulfone-Modified Carbohydrates: A Stereospecific and General Route to α-Substituted Cyclopropanes
• Authors of publication: Indrajit Das; Tarun K. Pal; Tanmaya Pathak
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9181 - 9189
• a: 5.617 Å
• b: 13.796 Å
• c: 21.594 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1673.3 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: 0.0603
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 0.773
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No