Information card for entry 4111932

Structure parameters

• Common name: diamino tetrahydrothiophene
• Chemical name: N1-((3R,4R)-4-[(4-methylphenyl)sulfonyl]aminotetrahydro-3-thiophenyl)- 4-methyl-1-benzenesulfonamide
• Formula: C18 H22 N2 O4 S3
• Calculated formula: C18 H22 N2 O4 S3
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N[C@H]1CSC[C@@H]1NS(=O)(=O)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: 11.8179 ± 0.0017 Å
• b: 15.425 ± 0.002 Å
• c: 11.8406 ± 0.0016 Å
• α: 90°
• β: 110.502 ± 0.002°
• γ: 90°
• Cell volume: 2021.7 ± 0.5 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: 0.0709
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No