Information card for entry 7231609

Structure parameters

• Formula: C17 H12 F3 N O2 S
• Calculated formula: C17 H12 F3 N O2 S
• Title of publication: Thioether-functionalized trifluoromethyl-alkynes, 1,3-dienes and allenes: divergent synthesis from reaction of 2-trifluoromethyl-1,3-conjugated enynes with sulfur nucleophiles
• Authors of publication: Cheng, Huayu; Zhou, Xiaofan; Hu, Anjing; Ding, Shiteng; Wang, Yimo; Xiao, Yuanjing; Zhang, Junliang
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 59
• Pages of publication: 34088
• a: 6.0932 ± 0.0001 Å
• b: 16.4042 ± 0.0001 Å
• c: 15.8151 ± 0.0001 Å
• α: 90°
• β: 100.394 ± 0.001°
• γ: 90°
• Cell volume: 1554.84 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0394
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No