Information card for entry 4036162

Structure parameters

• Common name: 1,2,4-thiadiazinane 6b
• Chemical name: Ethyl rel(4bR,5R,13bS)-4b,5,9,13b,15,16-hexahydro-8H-[1,2,4]thiadiazino[3,2-a:5,4-a']diisoquinoline-5-carboxylate 6,6-dioxide
• Formula: C22 H24 N2 O4 S
• Calculated formula: C22 H24 N2 O4 S
• SMILES: S1(=O)(=O)N2CCc3c(cccc3)[C@H]2N2CCc3ccccc3[C@H]2[C@H]1C(=O)OCC.S1(=O)(=O)N2CCc3c(cccc3)[C@@H]2N2CCc3ccccc3[C@@H]2[C@@H]1C(=O)OCC
• Title of publication: Substituent-controlled annuloselectivity and stereoselectivity in the sulfa-Staudinger cycloadditions.
• Authors of publication: Yang, Zhanhui; Chen, Ning; Xu, Jiaxi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 7
• Pages of publication: 3611 - 3620
• a: 7.916 ± 0.0013 Å
• b: 13.6054 ± 0.001 Å
• c: 17.845 ± 0.002 Å
• α: 90°
• β: 94.441 ± 0.014°
• γ: 90°
• Cell volume: 1916.1 ± 0.4 ų
• Cell temperature: 106.7 K
• Ambient diffraction temperature: 106.7 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No