Information card for entry 7118503

Structure parameters

• Common name: Ethyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3-phenyl-2H-pyran-5-carboxylate
• Chemical name: wjp2014-7-4-OCH3
• Formula: C22 H20 O5
• Calculated formula: C22 H20 O5
• SMILES: O=c1oc(c(c(c1c1ccccc1)c1ccc(OC)cc1)C(=O)OCC)C
• Title of publication: Rhodium-catalyzed tunable oxidative cyclization toward the selective synthesis of α-pyrones and furans.
• Authors of publication: Wu, Jiaping; Wang, Dongxu; Wan, Yanjun; Ma, Cheng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 1661 - 1664
• a: 10.9313 ± 0.0006 Å
• b: 18.7544 ± 0.0011 Å
• c: 9.2937 ± 0.0007 Å
• α: 90°
• β: 105.181 ± 0.006°
• γ: 90°
• Cell volume: 1838.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0748
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No