Information card for entry 7132170

Structure parameters

• Formula: C21 H17 N O2 S
• Calculated formula: C21 H17 N O2 S
• SMILES: S1(=O)(=O)NCC(=C(c2c1cccc2)c1ccccc1)c1ccccc1
• 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: 6.9772 ± 0.0003 Å
• b: 19.639 ± 0.0011 Å
• c: 25.1001 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3439.3 ± 0.3 ų
• Cell temperature: 247 ± 3 K
• Ambient diffraction temperature: 247 ± 3 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No