Information card for entry 7232871

Structure parameters

• Formula: C23 H19 F3 O3 Se
• Calculated formula: C23 H19 F3 O3 Se
• Title of publication: Metal-free visible-light induced cyclization/substitution cascade reaction of alkyne-tethered cyclohexadienones and diselenides: access to 5-hydroxy-3-selenyl-4a,8a-dihydro-2H-chromen-6(5H)-ones
• Authors of publication: Ma, Xian-Li; Wang, Qian; Feng, Xi-Yuan; Mo, Zu-Yu; Pan, Ying-Ming; Chen, Yan-Yan; Xin, Mao; Xu, Yan-Li
• Journal of publication: Green Chemistry
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 13
• Pages of publication: 3547
• a: 11.2346 ± 0.0008 Å
• b: 13.8269 ± 0.0005 Å
• c: 13.8545 ± 0.0008 Å
• α: 90°
• β: 112.472 ± 0.007°
• γ: 90°
• Cell volume: 1988.7 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No