Information card for entry 4111928

Structure parameters

• Common name: Thia-bicyclononane
• Chemical name: N1-[(1R,4S,5R,8R)-4,8-dimethyl-7-oxo-2-thiabicyclo[3.3.1] non-4-yl]-4-methyl-1-benzenesulfonamide
• Formula: C17 H23 N O3 S2
• Calculated formula: C17 H23 N O3 S2
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N[C@@]1([C@@H]2C[C@H](SC1)[C@@H](C(=O)C2)C)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: 10.879 ± 0.008 Å
• b: 6.214 ± 0.004 Å
• c: 13.814 ± 0.01 Å
• α: 90°
• β: 106.637 ± 0.01°
• γ: 90°
• Cell volume: 894.8 ± 1.1 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: 0.0325
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No