Information card for entry 7132171

Structure parameters

• Formula: C22 H19 N O2 P S0.25
• Calculated formula: C22 H19 N O2 S
• SMILES: S1(=O)(=O)N2[C@@](c3c1cccc3)(c1ccccc1)[C@H](c1ccccc1)[C@H]2C.S1(=O)(=O)N2[C@](c3c1cccc3)(c1ccccc1)[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: 8.6492 ± 0.0002 Å
• b: 17.3276 ± 0.0005 Å
• c: 12.0342 ± 0.0003 Å
• α: 90°
• β: 95.352 ± 0.002°
• γ: 90°
• Cell volume: 1795.7 ± 0.08 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0447
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No