Information card for entry 1553100

Structure parameters

• Formula: C23 H16 O3.19
• Calculated formula: C23 H16 O3
• Title of publication: Radical 5-exo cyclization of alkynoates with 2-oxoacetic acids for synthesis of 3-acylcoumarins
• Authors of publication: Liu, Tong; Ding, Qiuping; Zong, Qianshou; Qiu, Guanyinsheng
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 670
• a: 22.264 ± 0.004 Å
• b: 10.1945 ± 0.0018 Å
• c: 30.92 ± 0.005 Å
• α: 90°
• β: 91.849 ± 0.003°
• γ: 90°
• Cell volume: 7014 ± 2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• 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: 0.1006
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No