Information card for entry 4022790

Structure parameters

• Common name: beta-aminosulfide
• Formula: C19 H24 Cl N O2 S2
• Calculated formula: C19 H24 Cl N O2 S2
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N[C@@H]([C@@H](Sc1ccc(Cl)cc1)CC)CC.S(=O)(=O)(c1ccc(cc1)C)N[C@H]([C@H](Sc1ccc(Cl)cc1)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: 7.7176 ± 0.0016 Å
• b: 10.25 ± 0.002 Å
• c: 13.69 ± 0.003 Å
• α: 97.226 ± 0.004°
• β: 101.746 ± 0.004°
• γ: 93.587 ± 0.004°
• Cell volume: 1047.5 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1336
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No