Information card for entry 7132169

Structure parameters

• Formula: C15 H13 N O2 S
• Calculated formula: C15 H13 N O2 S
• SMILES: c1ccccc1[C@@H]1CN2[C@H]1c1ccccc1S2(=O)=O.c1ccccc1[C@H]1CN2[C@@H]1c1ccccc1S2(=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: 11.693 ± 0.0016 Å
• b: 12.6184 ± 0.0017 Å
• c: 8.9005 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1313.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0955
• 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