Information card for entry 1505837

Structure parameters

• Chemical name: tert-Butyl 2-(3-(benzylsulfonyl)-1-methyl-2-oxo-1,2,3,4,- tetrahydroquinolin-4-yl)acetate
• Formula: C23 H27 N O5 S
• Calculated formula: C23 H27 N O5 S
• SMILES: S(=O)(=O)([C@H]1C(=O)N(c2c([C@@H]1CC(=O)OC(C)(C)C)cccc2)C)Cc1ccccc1.S(=O)(=O)([C@@H]1C(=O)N(c2c([C@H]1CC(=O)OC(C)(C)C)cccc2)C)Cc1ccccc1
• Title of publication: Solid-phase approach to tetrahydroquinolones using a sulfur linker cleaved by SmI2.
• Authors of publication: Turner, Kristy L.; Baker, Thomas M.; Islam, Saidul; Procter, David J.; Stefaniak, Mark
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 329 - 332
• a: 16.1963 ± 0.0018 Å
• b: 17.0849 ± 0.0019 Å
• c: 16.26 ± 0.0018 Å
• α: 90°
• β: 99.234 ± 0.002°
• γ: 90°
• Cell volume: 4441 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No