Information card for entry 4024012

Structure parameters

• Common name: locked diselenide
• Formula: C15 H20 Cl3 N O3 S Se2
• Calculated formula: C15 H20 Cl3 N O3 S Se2
• SMILES: [C@@H]12[Se][Se][C@@](C1)([C@@H](NS(=O)(=O)c1ccc(cc1)C)C[C@H]2O)C.ClC(Cl)Cl.[C@H]12[Se][Se][C@](C1)([C@H](NS(=O)(=O)c1ccc(cc1)C)C[C@@H]2O)C.ClC(Cl)Cl
• Title of publication: Conformationally Locked Bridged Bicyclic Diselenides: Synthesis, Structure, Se···O Interaction, and Theoretical Studies
• Authors of publication: Devarajulu Sureshkumar; Venkataraman Ganesh; Srinivasan Chandrasekaran
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5313 - 5319
• a: 14.909 ± 0.01 Å
• b: 10.839 ± 0.007 Å
• c: 12.948 ± 0.009 Å
• α: 90°
• β: 94.743 ± 0.01°
• γ: 90°
• Cell volume: 2085 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0703
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No