Information card for entry 4111933

Structure parameters

• Common name: Cyclic diaminosulfide
• Chemical name: N1-((4R,5R)-5-[(4-methylphenyl)sulfonyl]amino-1,2-dithian-4-yl)- 4-methyl-1-benzenesulfonamide
• Formula: C18 H22 N2 O4 S4
• Calculated formula: C18 H22 N2 O4 S4
• SMILES: S(=O)(=O)(N[C@H]1CSSC[C@@H]1NS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C
• 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: 6.448 ± 0.0008 Å
• b: 14.3862 ± 0.0018 Å
• c: 22.735 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2108.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.254
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No