Information card for entry 7106792

Structure parameters

• Formula: C6 H12 O4 S
• Calculated formula: C6 H12 O4 S
• SMILES: S1[C@H]([C@@H](O)[C@H](O)[C@H](O)C1)CO
• Title of publication: Synthesis and Antioxidant Capacity of 5-Selenopyranose Derivatives
• Authors of publication: Corin Storkey; Michael Davies; Jonathan M. White; Carl Schiesser
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 9693
• a: 5.5355 ± 0.0001 Å
• b: 11.525 ± 0.0002 Å
• c: 11.699 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 746.36 ± 0.02 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0198
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No