Information card for entry 7247521

Structure parameters

• Formula: C22 H18 O3 S Se
• Calculated formula: C22 H18 O3 S Se
• Title of publication: Visible-light-driven graphitic carbon nitride-catalyzed ATRA of alkynes: highly regio- and stereoselective synthesis of (E)-β-functionalized vinylsulfones
• Authors of publication: Xie, Shu-Li; Yan, Jian-Zhong; Xie, Meng-Jun; Li, Xuan; Zhou, Fan; Zheng, Mei-Qiong; Wang, Xue-Lin; Feng, Junhao; Zhang, Yao; Duan, Ya-Nan; Niu, Yong-Dong; Li, Dong; Xia, Hai-Dong
• Journal of publication: Green Chemistry
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 1
• Pages of publication: 323 - 329
• a: 7.2763 ± 0.0002 Å
• b: 7.6736 ± 0.0003 Å
• c: 18.9654 ± 0.0005 Å
• α: 83.579 ± 0.002°
• β: 82.28 ± 0.002°
• γ: 64.68 ± 0.003°
• Cell volume: 946.79 ± 0.06 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No