Information card for entry 4111934

Structure parameters

• Common name: Diamino thiepane
• Chemical name: N1-((3aR,4R,8R,8aR)-2,2-dimethyl-8-[(4-methylphenyl)sulfonyl] aminoperhydrothiepino[4,5-d][1,3]dioxol-4-yl)-4-methyl-1-benzenesulfonamide
• Formula: C23 H30 N2 O6 S3
• Calculated formula: C23 H30 N2 O6 S3
• SMILES: CC1(O[C@H]2[C@@H]([C@@H](NS(=O)(=O)c3ccc(cc3)C)CSC[C@@H]2NS(=O)(=O)c2ccc(cc2)C)O1)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: 9.941 ± 0.006 Å
• b: 9.161 ± 0.005 Å
• c: 15.046 ± 0.009 Å
• α: 90°
• β: 109.232 ± 0.009°
• γ: 90°
• Cell volume: 1293.8 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No