Information card for entry 4022785

Structure parameters

• Common name: beta-aminodisulfie
• Formula: C26 H40 N2 O4 S4
• Calculated formula: C26 H40 N2 O4 S4
• SMILES: CC[C@@H](NS(=O)(=O)c1ccc(cc1)C)[C@@H](SS[C@H]([C@H](NS(=O)(=O)c1ccc(C)cc1)CC)CC)CC.CC[C@H](NS(=O)(=O)c1ccc(cc1)C)[C@H](SS[C@@H]([C@@H](NS(=O)(=O)c1ccc(C)cc1)CC)CC)CC
• Title of publication: Regio- and Stereospecific Synthesis of β-Sulfonamidodisulfides and β-Sulfonamidosulfides from Aziridines using Tetrathiomolybdate as a Sulfur Transfer Reagent
• Authors of publication: Devarajulu Sureshkumar; Thanikachalam Gunasundari; Venkataraman Ganesh; Srinivasan Chandrasekaran
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2106 - 2117
• a: 11.7857 ± 0.0013 Å
• b: 12.073 ± 0.0013 Å
• c: 12.246 ± 0.0013 Å
• α: 84.446 ± 0.002°
• β: 83.35 ± 0.002°
• γ: 61.36 ± 0.002°
• Cell volume: 1517.3 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No