Information card for entry 7117302

Structure parameters

• Formula: C20 H18 O2
• Calculated formula: C20 H18 O2
• SMILES: O=C1CC2=C(c3ccccc3)c3ccccc3CCC2OC1
• Title of publication: Gold-catalyzed selective oxidation of 4-oxahepta-1,6-diynes to 2H-pyran-3(6H)-ones and chromen-3(4H)-ones via beta-gold vinyl cation intermediates
• Authors of publication: Kegong Ji; Xiang Liu; Bowen Du; Fang Yang; Jinming Gao
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 10318
• a: 15.2594 ± 0.0007 Å
• b: 10.4298 ± 0.0005 Å
• c: 19.4355 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3093.2 ± 0.3 ų
• Cell temperature: 293.51 ± 0.1 K
• Ambient diffraction temperature: 293.51 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No