Information card for entry 4025589

Structure parameters

• Common name: dithia-bicyclo[3.2.1]octane
• Chemical name: N-((1R*,5S*,8r)-6,7-dithiabicyclo[3.2.1]octan-8-yl)-4-methylbenzenesulfonamide
• Formula: C13 H17 N O2 S3
• Calculated formula: C13 H17 N O2 S3
• SMILES: c1cc(ccc1C)S(=O)(=O)NC1[C@H]2CCC[C@@H]1SS2.c1cc(ccc1C)S(=O)(=O)NC1[C@@H]2CCC[C@H]1SS2
• 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: 12.005 ± 0.008 Å
• b: 25.176 ± 0.016 Å
• c: 10.735 ± 0.007 Å
• α: 90°
• β: 113.314 ± 0.009°
• γ: 90°
• Cell volume: 2980 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No