Information card for entry 4025693

Structure parameters

• Chemical name: 1-deoxy-5-thio-D-talopyrano-3,6-lactone
• Formula: C6 H8 O4 S
• Calculated formula: C6 H8 O4 S
• SMILES: [C@H]1(CS[C@H]2[C@@H]([C@@H]1OC2=O)O)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: 11.16 ± 0.003 Å
• b: 11.16 ± 0.003 Å
• c: 5.904 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 735.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No