Information card for entry 4131494

Structure parameters

• Formula: C24 H15 F3 O2
• Calculated formula: C24 H15 F3 O2
• SMILES: FC(F)(F)c1ccc(C2=C(c3c(cc(C)cc3)C(=O)C2=O)c2ccccc2)cc1
• Title of publication: Experimental and Theoretical Studies on Iron-Promoted Oxidative Annulation of Arylglyoxal with Alkyne: Unusual Addition and Migration on the Aryl Ring.
• Authors of publication: Hung, Chen-Hsun; Gandeepan, Parthasarathy; Cheng, Lin-Chieh; Chen, Liang-Yu; Cheng, Mu-Jeng; Cheng, Chien-Hong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 47
• Pages of publication: 17015 - 17021
• a: 8.6883 ± 0.0006 Å
• b: 8.9079 ± 0.0006 Å
• c: 12.8744 ± 0.0009 Å
• α: 100.18 ± 0.002°
• β: 99.217 ± 0.003°
• γ: 109.994 ± 0.002°
• Cell volume: 895.01 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No