Information card for entry 4025588

Structure parameters

• Common name: cyclic aminodisulfide
• Chemical name: N1-[(3R*,4S*)-3-methyl-1,2-dithiolan-4-yl] methyl-4-methyl-1-benzenesulfonamide
• Formula: C11 H15 N O2 S3
• Calculated formula: C11 H15 N O2 S3
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N[C@H]1[C@@H](SSC1)C.S(=O)(=O)(c1ccc(cc1)C)N[C@@H]1[C@H](SSC1)C
• Title of publication: Tetrathiomolybdate Mediated Rearrangement of Aziridinemethanol Tosylates: A Thia-Aza-Payne Rearrangement
• Authors of publication: Devarajulu Sureshkumar; Srinivasamurthy Koutha; Venkataraman Ganesh; Srinivasan Chandrasekaran
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5533 - 5541
• a: 12.47 ± 0.007 Å
• b: 7.347 ± 0.004 Å
• c: 15.965 ± 0.009 Å
• α: 90°
• β: 112.404 ± 0.009°
• γ: 90°
• Cell volume: 1352.3 ± 1.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No