Information card for entry 4022783

Structure parameters

• Common name: beta-aminodisulfide
• Formula: C22 H32 N2 O6 S4
• Calculated formula: C22 H32 N2 O6 S4
• SMILES: C([C@](NS(=O)(=O)c1ccc(cc1)C)(CSSC[C@@](CO)(C)NS(=O)(=O)c1ccc(cc1)C)C)O.C([C@@](NS(=O)(=O)c1ccc(cc1)C)(CSSC[C@](CO)(C)NS(=O)(=O)c1ccc(cc1)C)C)O
• 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: 20.599 ± 0.006 Å
• b: 10.696 ± 0.003 Å
• c: 14.655 ± 0.004 Å
• α: 90°
• β: 128.617 ± 0.004°
• γ: 90°
• Cell volume: 2522.6 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2712
• Weighted residual factors for all reflections included in the refinement: 0.2832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No