Information card for entry 7132167

Structure parameters

• Formula: C21 H17 N O2 S
• Calculated formula: C21 H17 N O2 S
• SMILES: S1(=O)(=O)N2[C@@]([C@H](c3ccccc3)C2)(c2ccccc2)c2ccccc12.S1(=O)(=O)N2C[C@@H]([C@]2(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: 15.7591 ± 0.0003 Å
• b: 7.2376 ± 0.0001 Å
• c: 17.3492 ± 0.0003 Å
• α: 90°
• β: 116.14 ± 0.002°
• γ: 90°
• Cell volume: 1776.42 ± 0.06 ų
• Cell temperature: 295.5 ± 0.11 K
• Ambient diffraction temperature: 295.5 ± 0.11 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: 0.043
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No