Information card for entry 4031280

Structure parameters

• Formula: C22 H22 Br2 N2 O10 Se
• Calculated formula: C22 H22 Br2 N2 O10 Se
• SMILES: [Se](c1nc(Br)c(c(c1O)C(=O)OCC)C(=O)OCC)c1nc(Br)c(c(c1O)C(=O)OCC)C(=O)OCC
• Title of publication: Effect of a Bromo Substituent on the Glutathione Peroxidase Activity of a Pyridoxine-like Diselenide.
• Authors of publication: Singh, Vijay P.; Poon, Jia-Fei; Butcher, Ray J.; Lu, Xi; Mestres, Gemma; Ott, Marjam Karlsson; Engman, Lars
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 15
• Pages of publication: 7385 - 7395
• a: 18.5268 ± 0.0006 Å
• b: 8.4433 ± 0.0004 Å
• c: 16.9773 ± 0.0007 Å
• α: 90°
• β: 102.391 ± 0.002°
• γ: 90°
• Cell volume: 2593.85 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No