Information card for entry 7158235

Structure parameters

• Formula: C22 H17 F3 O2
• Calculated formula: C22 H17 F3 O2
• SMILES: FC(F)(F)c1cc2c(c3c([C@H]4[C@H]2CCCC4)c(=O)oc2c3cccc2)cc1.FC(F)(F)c1cc2c(c3c([C@@H]4[C@@H]2CCCC4)c(=O)oc2c3cccc2)cc1
• Title of publication: Synthesis of cis/trans-dihydrochromenones via a photoinduced rearrangement of 4-phenyl-3-aryl/cyclohexenylcoumarins.
• Authors of publication: Gao, Wangxi; Niu, Lixin; Wang, Tao; Liang, Yong; Wang, Ding; Zhang, Zunting
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 33
• Pages of publication: 7176 - 7180
• a: 16.1778 ± 0.001 Å
• b: 11.4254 ± 0.0007 Å
• c: 18.2577 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3374.7 ± 0.4 ų
• Cell temperature: 182 K
• Ambient diffraction temperature: 182 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No