Information card for entry 4022786

Structure parameters

• Common name: beta-aminodisulfide
• Chemical name: N1-(1S*,2S*)-2-[((1S*,2S*)-1,3-dimethyl-2-[(4- methylphenyl) sulfonyl]aminobutyl)disulfanyl]-1-isopropylpropyl-4-methyl-1-benzenesulfonamide
• Formula: C26 H40 N2 O4 S4
• Calculated formula: C26 H40 N2 O4 S4
• SMILES: S(=O)(=O)(N[C@@H]([C@H](SS[C@@H]([C@H](NS(=O)(=O)c1ccc(cc1)C)C(C)C)C)C)C(C)C)c1ccc(cc1)C.S(=O)(=O)(N[C@H]([C@@H](SS[C@H]([C@@H](NS(=O)(=O)c1ccc(cc1)C)C(C)C)C)C)C(C)C)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: 8.875 ± 0.0016 Å
• b: 11.612 ± 0.002 Å
• c: 15.488 ± 0.003 Å
• α: 82.465 ± 0.004°
• β: 86.737 ± 0.004°
• γ: 74.056 ± 0.004°
• Cell volume: 1521.1 ± 0.5 ų
• Cell temperature: 296 ± 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: 0.1424
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No