Information card for entry 1513472

Structure parameters

• Common name: Pyrone-2
• Chemical name: ethyl 2-oxo-4,6-diphenyl-2H-pyran-5-carboxylate
• Formula: C20 H14 O4
• Calculated formula: C20 H16 O4
• SMILES: O=c1oc(c(C(=O)OCC)c(c2ccccc2)c1)c1ccccc1
• Title of publication: Ruthenium-Catalyzed Dimerization of Propiolates: A Simple Route to α-Pyrones.
• Authors of publication: Manikandan, Rajendran; Jeganmohan, Masilamani
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 652 - 655
• a: 10.0981 ± 0.0012 Å
• b: 8.6701 ± 0.001 Å
• c: 18.677 ± 0.002 Å
• α: 90°
• β: 93.607 ± 0.003°
• γ: 90°
• Cell volume: 1632 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1094
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.2118
• Weighted residual factors for all reflections included in the refinement: 0.2394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.425
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No