Information card for entry 4024017

Structure parameters

• Common name: locked diselenide
• Formula: C15 H21 N O3 S Se2
• Calculated formula: C15 H21 N O3 S Se2
• SMILES: [Se]1[Se][C@@]2(C[C@]1([C@@H](NS(=O)(=O)c1ccc(cc1)C)C[C@H]2O)C)C.[Se]1[Se][C@]2(C[C@@]1([C@H](NS(=O)(=O)c1ccc(cc1)C)C[C@@H]2O)C)C
• 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: 6.2232 ± 0.0013 Å
• b: 7.9631 ± 0.0016 Å
• c: 18.61 ± 0.004 Å
• α: 93.496 ± 0.003°
• β: 97.839 ± 0.003°
• γ: 108.762 ± 0.003°
• Cell volume: 859.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No