Information card for entry 1508815

Structure parameters

• Formula: C6 H12 O4 Se
• Calculated formula: C6 H12 O4 Se
• SMILES: [Se]1C[C@@H](O)[C@@H](O)[C@@H]1[C@H](O)CO
• Title of publication: Preventing protein oxidation with sugars: scavenging of hypohalous acids by 5-selenopyranose and 4-selenofuranose derivatives.
• Authors of publication: Storkey, Corin; Pattison, David I.; White, Jonathan M.; Schiesser, Carl H.; Davies, Michael J.
• Journal of publication: Chemical research in toxicology
• Year of publication: 2012
• Journal volume: 25
• Journal issue: 11
• Pages of publication: 2589 - 2599
• a: 5.3129 ± 0.0002 Å
• b: 9.094 ± 0.0003 Å
• c: 16.9173 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 817.37 ± 0.05 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 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: 0.0247
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No