Information card for entry 4024913

Structure parameters

• Formula: C18 H23 N O3 S3
• Calculated formula: C18 H23 N O3 S3
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NC(CSSCc1ccccc1)CCO
• Title of publication: Direct Synthesis of Functionalized Unsymmetrical β-Sulfonamido Disulfides by Tetrathiomolybdate Mediated Aziridine Ring-Opening Reactions
• Authors of publication: Devarajulu Sureshkumar; Venkataraman Ganesh; Ravindran Sasitha Vidyarini; Srinivasan Chandrasekaran
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7958 - 7961
• a: 7.5749 ± 0.0012 Å
• b: 25.133 ± 0.004 Å
• c: 10.4138 ± 0.0016 Å
• α: 90°
• β: 94.329 ± 0.003°
• γ: 90°
• Cell volume: 1976.9 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No