Information card for entry 4021610

Structure parameters

• Formula: C20 H20 F6 O
• Calculated formula: C20 H20 F6 O
• SMILES: [C@@]12(C(=O)[C@]3(CCC1)[C@H]([C@H]1C=C[C@@H]3C1)C(F)(F)F)[C@H]([C@H]1C=C[C@@H]2C1)C(F)(F)F.[C@]12(C(=O)[C@@]3(CCC1)[C@@H]([C@@H]1C=C[C@H]3C1)C(F)(F)F)[C@@H]([C@@H]1C=C[C@H]2C1)C(F)(F)F
• Title of publication: Synthetic Applications of α-Fluoroalkylated Enones. 1. Use as Dienophiles in Diels-Alder Cycloadditions
• Authors of publication: Julia Leuger; Gaëlle Blond; Roland Fröhlich; Thierry Billard; Günter Haufe; Bernard R. Langlois
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2735 - 2739
• a: 11.208 ± 0.004 Å
• b: 13.751 ± 0.001 Å
• c: 11.681 ± 0.002 Å
• α: 90°
• β: 108.96 ± 0.02°
• γ: 90°
• Cell volume: 1702.6 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0748
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No