Information card for entry 7132168

Structure parameters

• Formula: C13 H13 N O6 S
• Calculated formula: C13 H13 N O6 S
• SMILES: c12ccccc1[C@]1(C(=O)OCC)[C@H](CN1S2(=O)=O)C(=O)O.c12ccccc1[C@@]1(C(=O)OCC)[C@@H](CN1S2(=O)=O)C(=O)O
• Title of publication: Synthesis of benzo[<i>f</i>][1,2]thiazepine 1,1-dioxides based on the visible-light-mediated aza Paternò-Büchi reaction of benzo[<i>d</i>]isothiazole 1,1-dioxides with alkenes.
• Authors of publication: Wang, Yi-Lin; Liu, Peng-Xiang; Zhang, Huan-Huan; Xu, Peng-Fei; Luo, Yong-Chun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• a: 29.787 ± 0.005 Å
• b: 7.0172 ± 0.0012 Å
• c: 13.601 ± 0.002 Å
• α: 90°
• β: 103.886 ± 0.003°
• γ: 90°
• Cell volume: 2759.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1001
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No