Information card for entry 4022787

Structure parameters

• Common name: beta-aminodisulfide
• Formula: C24 H32 N2 O4 S4
• Calculated formula: C24 H32 N2 O4 S4
• SMILES: S(=O)(=O)(N[C@H]1[C@H](SS[C@@H]2CCC[C@H]2NS(=O)(=O)c2ccc(cc2)C)CCC1)c1ccc(cc1)C.S(=O)(=O)(N[C@@H]1[C@@H](SS[C@H]2CCC[C@@H]2NS(=O)(=O)c2ccc(cc2)C)CCC1)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: 18.658 ± 0.006 Å
• b: 18.402 ± 0.006 Å
• c: 16.909 ± 0.006 Å
• α: 90°
• β: 108.062 ± 0.006°
• γ: 90°
• Cell volume: 5520 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.281
• Residual factor for significantly intense reflections: 0.1142
• Weighted residual factors for significantly intense reflections: 0.2252
• Weighted residual factors for all reflections included in the refinement: 0.2819
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No