Information card for entry 7108418

Structure parameters

• Formula: C18 H10 O3
• Calculated formula: C18 H10 O3
• SMILES: o1c(=O)cc2c3ccccc3C(=O)c2c1c1ccccc1
• 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: 3.7461 ± 0.0004 Å
• b: 32.774 ± 0.003 Å
• c: 10.2441 ± 0.001 Å
• α: 90°
• β: 99.745 ± 0.004°
• γ: 90°
• Cell volume: 1239.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.103
• Weighted residual factors for significantly intense reflections: 0.3259
• Weighted residual factors for all reflections included in the refinement: 0.3313
• Goodness-of-fit parameter for all reflections included in the refinement: 3.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54188 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No