Information card for entry 4022781

Structure parameters

• Common name: beta-aminosulfide
• Formula: C22 H32 N2 O4 S3
• Calculated formula: C22 H32 N2 O4 S3
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N[C@H](CSC[C@@H](NS(=O)(=O)c1ccc(cc1)C)CC)CC.c1(ccc(cc1)C)S(=O)(=O)N[C@@H](CSC[C@H](NS(=O)(=O)c1ccc(cc1)C)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: 18.687 ± 0.006 Å
• b: 7.638 ± 0.002 Å
• c: 19.331 ± 0.006 Å
• α: 90°
• β: 117.134 ± 0.004°
• γ: 90°
• Cell volume: 2455.5 ± 1.3 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: 0.0668
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No