Information card for entry 7130329

Structure parameters

• Formula: C17 H14 F3 N O2 S2
• Calculated formula: C17 H14 F3 N O2 S2
• SMILES: c1cccc2c1/C(=C\SC(F)(F)F)c1c(ccc(c1)C)S(=O)(=O)N2C
• Title of publication: Copper-Assisted Trifluoromethylthiolation/Radical Cascade Cyclization of Alkynes to Construct SCF3-Containing Dioxodibenzothiazepines
• Authors of publication: Chen, Xiaoyu; Pei, Congcong; Liu, Bo; Li, Jingya; Zou, Dapeng; Wu, Yangjie; Wu, Yusheng
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.4571 ± 0.0009 Å
• b: 9.5073 ± 0.0008 Å
• c: 10.3091 ± 0.0009 Å
• α: 82.722 ± 0.007°
• β: 74.531 ± 0.008°
• γ: 73.505 ± 0.008°
• Cell volume: 855.26 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1418
• 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