Information card for entry 7059898

Structure parameters

• Formula: C22 H16 O3 S2
• Calculated formula: C22 H16 O3 S2
• Title of publication: Transition-metal-free sulfonylations of methylthiolated alkynones to synthesize 3-sulfonylated thioflavones
• Authors of publication: Feng, Zhi-Wen; Li, Jing; Jiang, Yu-Qin; Tian, Yu; Xu, Gui-Qing; Shi, Xin; Ding, Qing-Jie; Li, Wei; Ma, Chun-Hua; Yu, Bing
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 35
• Pages of publication: 14786 - 14790
• a: 5.3571 ± 0.0002 Å
• b: 12.7753 ± 0.0006 Å
• c: 13.8969 ± 0.0006 Å
• α: 74.461 ± 0.004°
• β: 86.616 ± 0.003°
• γ: 85.79 ± 0.003°
• Cell volume: 913.08 ± 0.07 ų
• Cell temperature: 295.5 ± 0.3 K
• Ambient diffraction temperature: 295.5 ± 0.3 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No