Information card for entry 4111929

Structure parameters

• Common name: Bridged disulfide
• Chemical name: N1-[(1S*2R*4R*5S*)-4-hydroxy-6,7-dithiabicyclo[3.2.1]oct-2-yl]- 4-methyl-1-benzenesulfonamide
• Formula: C13 H17 N O3 S3
• Calculated formula: C13 H17 N O3 S3
• SMILES: [C@@H]1(NS(=O)(=O)c2ccc(cc2)C)[C@H]2SS[C@@H]([C@H](O)C1)C2.[C@H]1(NS(=O)(=O)c2ccc(cc2)C)[C@@H]2SS[C@H]([C@@H](O)C1)C2
• Title of publication: Chemistry of Tetrathiomolybdate: Aziridine Ring Opening Reactions and Facile Synthesis of Interesting Sulfur Heterocycles
• Authors of publication: Devarajulu Sureshkumar; Srinivasa Murthy Koutha; Srinivasan Chandrasekaran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 12760 - 12761
• a: 6.688 ± 0.004 Å
• b: 10.74 ± 0.007 Å
• c: 12.092 ± 0.008 Å
• α: 99.613 ± 0.009°
• β: 99.698 ± 0.009°
• γ: 97.747 ± 0.009°
• Cell volume: 832.2 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No