Information card for entry 4025692

Structure parameters

• Chemical name: 1-deoxy-5-thio-D-mannopyrano-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](O)C1)[C@@H]2O
• 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: 9.01 ± 0.0004 Å
• b: 9.01 ± 0.0004 Å
• c: 8.8021 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 714.56 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 77
• Hermann-Mauguin space group symbol: P 42
• Hall space group symbol: P 4c
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No