Information card for entry 7132172

Structure parameters

• Formula: C22 H19 N O2 S
• Calculated formula: C22 H19 N O2 S
• SMILES: S1(=O)(=O)N2[C@@](c3c1cccc3)([C@H](c1ccccc1)[C@H]2C)c1ccccc1.S1(=O)(=O)N2[C@](c3ccccc3)(c3ccccc13)[C@@H](c1ccccc1)[C@@H]2C
• 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: 15.2972 ± 0.0015 Å
• b: 7.4805 ± 0.0005 Å
• c: 17.3374 ± 0.0016 Å
• α: 90°
• β: 107.376 ± 0.01°
• γ: 90°
• Cell volume: 1893.4 ± 0.3 ų
• Cell temperature: 302.9 ± 0.2 K
• Ambient diffraction temperature: 302.9 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1554
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.2269
• Weighted residual factors for all reflections included in the refinement: 0.2786
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No