Information card for entry 4022791

Structure parameters

• Common name: beta-aminosulfide
• Formula: C22 H22 N2 O4 S2
• Calculated formula: C22 H22 N2 O4 S2
• SMILES: S(=O)(=O)(N[C@@H](Cc1ccccc1)CSc1ccc(N(=O)=O)cc1)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: 7.18 ± 0.0014 Å
• b: 9.64 ± 0.0019 Å
• c: 16.14 ± 0.003 Å
• α: 90°
• β: 102.4 ± 0.03°
• γ: 90°
• Cell volume: 1091.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No