Information card for entry 7158371

Structure parameters

• Formula: C22 H13 F3 O2
• Calculated formula: C22 H13 F3 O2
• Title of publication: Copper-catalyzed cascade radical cyclization of alkynoates: construction of aryldifluoromethylated coumarins.
• Authors of publication: Zeng, Piaopiao; Huang, Xiaoxiao; Tang, Wei; Chen, Zhiwei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 46
• Pages of publication: 10223 - 10227
• a: 14.104 ± 0.0006 Å
• b: 15.1682 ± 0.0009 Å
• c: 24.3684 ± 0.0012 Å
• α: 90°
• β: 102.661 ± 0.002°
• γ: 90°
• Cell volume: 5086.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0856
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No