Information card for entry 4024019

Structure parameters

• Common name: locked bridged bicyclic diselenide
• Formula: C17 H25 N O3 S Se2
• Calculated formula: C17 H25 N O3 S Se2
• SMILES: [Se]1[Se][C@@]2(C[C@H]1[C@](O)(C(C)C)C[C@H]2NS(=O)(=O)c1ccc(cc1)C)C.[Se]1[Se][C@]2(C[C@@H]1[C@@](O)(C(C)C)C[C@@H]2NS(=O)(=O)c1ccc(cc1)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: 12.7759 ± 0.0017 Å
• b: 13.2442 ± 0.0018 Å
• c: 13.9926 ± 0.0018 Å
• α: 65.201 ± 0.002°
• β: 70.241 ± 0.002°
• γ: 87.15 ± 0.002°
• Cell volume: 2011 ± 0.5 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: 0.0841
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No