Information card for entry 1513471

Structure parameters

• Common name: Pyrone
• Chemical name: ethyl 6-(4-methoxyphenyl)-2-oxo-2H-pyran-5-carboxylate
• Formula: C15 H14 O5
• Calculated formula: C15 H14 O5
• SMILES: O=c1ccc(C(=O)OCC)c(c2ccc(OC)cc2)o1
• 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: 3.8624 ± 0.0006 Å
• b: 15.954 ± 0.003 Å
• c: 20.21 ± 0.003 Å
• α: 90°
• β: 94.944 ± 0.003°
• γ: 90°
• Cell volume: 1240.7 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No