Information card for entry 7153260

Structure parameters

• Formula: C7 H7 N O4 Se
• Calculated formula: C7 H7 N O4 Se
• SMILES: [Se](=O)(O)c1cc(c(O)cc1)C(=O)N
• 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: 4.9234 ± 0.0002 Å
• b: 9.5712 ± 0.0002 Å
• c: 17.319 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 816.12 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0239
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0348
• Weighted residual factors for all reflections included in the refinement: 0.0351
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No