Information card for entry 1546762

Structure parameters

• Chemical name: cis-2-Nitro-N-(1-oxidotetrahydro-2H-thiopyran-4-yl)benzenesulfonamide
• Formula: C11 H14 N2 O5 S2
• Calculated formula: C11 H14 N2 O5 S2
• SMILES: c1(c(cccc1)S(=O)(=O)NC1CCS(CC1)=O)N(=O)=O
• Title of publication: Efficient and Stereoselective Syntheses of Isomerically Pure 4-Aminotetrahydro-2H-thiopyran 1-Oxide Derivatives
• Authors of publication: Mizojiri, Ryo; Takami, Kazuaki; Ito, Tatsuya; Maeda, Hiroyuki; Yamano, Mitsuhisa; Kawamoto, Tetsuji
• Journal of publication: Organic Process Research & Development
• Year of publication: 2017
• Journal volume: 21
• Journal issue: 7
• Pages of publication: 1034
• a: 9.411 ± 0.003 Å
• b: 14.986 ± 0.004 Å
• c: 19.855 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2800.2 ± 1.4 ų
• Cell temperature: 100.2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 0.177
• Diffraction radiation wavelength: 1.5419 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No