Information card for entry 4134009

Structure parameters

• Formula: C24 H19 F3 N2 O2
• Calculated formula: C24 H19 F3 N2 O2
• SMILES: FC(F)(F)c1ccc(/C=C2/C3N(C(=O)n4c5ccccc5cc4C(=O)CC3)CC2)cc1
• Title of publication: Rhodacyclopentanones as Linchpins for the Atom Economical Assembly of Diverse Polyheterocycles.
• Authors of publication: Wang, Gang-Wei; Boyd, Olivia; Young, Tom A.; Bertrand, Sophie M.; Bower, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 4
• Pages of publication: 1740 - 1745
• a: 12.5418 ± 0.0007 Å
• b: 14.2968 ± 0.0008 Å
• c: 10.9243 ± 0.0006 Å
• α: 90°
• β: 98.314 ± 0.004°
• γ: 90°
• Cell volume: 1938.22 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0694
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No