Information card for entry 4022782

Structure parameters

• Common name: beta-aminodisulfide
• Formula: C22 H32 N2 O4 S4
• Calculated formula: C22 H32 N2 O4 S4
• SMILES: C(C(C)(NS(=O)(=O)c1ccc(cc1)C)C)SSCC(C)(C)NS(=O)(=O)c1ccc(cc1)C
• 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: 20.34 ± 0.003 Å
• b: 10.8569 ± 0.0016 Å
• c: 14.721 ± 0.002 Å
• α: 90°
• β: 126.919 ± 0.003°
• γ: 90°
• Cell volume: 2599 ± 0.7 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: 0.0682
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No