Information card for entry 7108417

Structure parameters

• Common name: ethyl 2-(2-(cyclohexylidenemethyl)-1-oxo-1H-inden-3-yl)acetate
• Chemical name: ethyl 2-(2-(cyclohexylidenemethyl)-1-oxo-1H-inden-3-yl)acetate
• Formula: C20 H22 O3
• Calculated formula: C20 H22 O3
• SMILES: O=C1C(=C(c2ccccc12)CC(=O)OCC)C=C1CCCCC1
• Title of publication: Palladium(II)-catalysed tandem cyclization of electron-deficient aromatic enynes
• Authors of publication: Na Wu; Antonios Messinis; Andrei S. Batsanov; Zhen Yang; Andrew Whiting; Todd B. Marder
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 9986
• a: 10.5444 ± 0.0003 Å
• b: 16.3175 ± 0.0005 Å
• c: 10.4557 ± 0.0003 Å
• α: 90°
• β: 115.377 ± 0.007°
• γ: 90°
• Cell volume: 1625.4 ± 0.13 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• 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: 0.0539
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No