Information card for entry 4022789

Structure parameters

• Common name: beta-aminosulfie
• Formula: C18 H20 Cl N O2 S2
• Calculated formula: C18 H20 Cl N O2 S2
• SMILES: S(=O)(=O)(N[C@@H]1CCC[C@H]1Sc1ccc(Cl)cc1)c1ccc(cc1)C.S(=O)(=O)(N[C@H]1CCC[C@@H]1Sc1ccc(Cl)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: 9.3282 ± 0.0019 Å
• b: 9.979 ± 0.002 Å
• c: 11.563 ± 0.002 Å
• α: 95.399 ± 0.003°
• β: 103.227 ± 0.003°
• γ: 111.406 ± 0.003°
• Cell volume: 956.6 ± 0.3 ų
• Cell temperature: 296 ± 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: 0.2155
• Residual factor for significantly intense reflections: 0.166
• Weighted residual factors for significantly intense reflections: 0.3387
• Weighted residual factors for all reflections included in the refinement: 0.365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No