Information card for entry 7153262

Structure parameters

• Formula: C8 H8 O5 Se
• Calculated formula: C8 H8 O5 Se
• SMILES: [Se](=O)(OC)c1cc(c(O)cc1)C(=O)O
• Title of publication: 5-Selenization of salicylic acid derivatives yielded isoform-specific 5-lipoxygenase inhibitors.
• Authors of publication: Yu, Sun-Chol; Kuhn, Hartmut; Daniliuc, Constantin-Gabriel; Ivanov, Igor; Jones, Peter G.; du Mont, Wolf-Walther
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 828 - 834
• a: 5.161 ± 0.0002 Å
• b: 17.4964 ± 0.0008 Å
• c: 10.2112 ± 0.0006 Å
• α: 90°
• β: 90.578 ± 0.004°
• γ: 90°
• Cell volume: 922.01 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.025
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No