Information card for entry 4111931

Structure parameters

• Common name: Thia-bicyclononane derivative
• Chemical name: N1-[(1S,4R,5S,7R)-7-hydroxy-1,4-dimethyl-8-oxo-2-thiabicyclo[3.2.2] non-4-yl]-4-methyl-1-benzenesulfonamide
• Formula: C17 H23 N O4 S2
• Calculated formula: C17 H23 N O4 S2
• SMILES: S1[C@]2([C@H](O)C[C@H](CC2=O)[C@@](NS(=O)(=O)c2ccc(cc2)C)(C)C1)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: 8.098 ± 0.004 Å
• b: 10.373 ± 0.006 Å
• c: 21.581 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1812.8 ± 1.7 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: 0.0359
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No