Information card for entry 4025690

Structure parameters

• Chemical name: 1-deoxy-5-thio-D-glucopyrano-3,6-lactone
• Formula: C6 H8 O4 S
• Calculated formula: C6 H8 O4 S
• SMILES: S1[C@@H]2C(=O)O[C@@H]([C@@H]2O)[C@H](C1)O
• Title of publication: Enantioselective and Protecting Group-Free Synthesis of 1-Deoxythionojirimycin, 1-Deoxythiomannojirimycin, and 1-Deoxythiotalonojirimycin
• Authors of publication: Thanikachalam Gunasundari; Srinivasan Chandrasekaran
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 6685 - 6688
• a: 5.746 ± 0.0018 Å
• b: 11.149 ± 0.004 Å
• c: 11.329 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 725.8 ± 0.4 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: 0.0748
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1907
• Weighted residual factors for all reflections included in the refinement: 0.2232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No