Information card for entry 1514672

Structure parameters

• Formula: C22 H18 O4
• Calculated formula: C22 H18 O4
• SMILES: CCOC(=O)C1=C2c3ccccc3C(=C2c2c1cccc2)C(=O)OCC
• Title of publication: C‒H activation route to dibenzo[a,e]pentalenes: annulation of arylacetylenes promoted by PdCl2‒AgOTf‒o-chloranil
• Authors of publication: Maekawa, Takehisa; Segawa, Yasutomo; Itami, Kenichiro
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 2369
• a: 11.675 ± 0.003 Å
• b: 5.0054 ± 0.0008 Å
• c: 14.303 ± 0.003 Å
• α: 90°
• β: 98.451 ± 0.012°
• γ: 90°
• Cell volume: 826.8 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No