Information card for entry 4022788

Structure parameters

• Common name: Acetylaziridine
• Formula: C17 H21 N O6 S
• Calculated formula: C17 H21 N O6 S
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H]1C[C@H](OC(=O)C)[C@H](OC(=O)C)C2)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: 12.48 ± 0.006 Å
• b: 5.868 ± 0.003 Å
• c: 25.332 ± 0.012 Å
• α: 90°
• β: 93.888 ± 0.009°
• γ: 90°
• Cell volume: 1850.8 ± 1.5 ų
• Cell temperature: 298 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1116
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No