Information card for entry 4023433

Structure parameters

• Formula: C17 H22 O4 S
• Calculated formula: C17 H22 O4 S
• SMILES: C(O[C@@H]1[C@H]2OC(O[C@H]2O[C@]21CS[C@H]2C)(C)C)c1ccccc1
• Title of publication: Introduction of Vinyl and Hydroxymethyl Functionalities at C-4 of Glucose-Derived Substrates: Synthesis of Spirocyclic, Bicyclic, and Tricyclic Nucleosides
• Authors of publication: Joy Krishna Maity; Ramprasad Ghosh; Michael G. B. Drew; Basudeb Achari; Sukhendu B. Mandal
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4305 - 4308
• a: 5.6815 ± 0.0003 Å
• b: 10.3788 ± 0.001 Å
• c: 28.193 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1662.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No