Information card for entry 1555307

Structure parameters

• Formula: C16 H22 O5
• Calculated formula: C16 H22 O5
• SMILES: O(c1c(OC)cc(cc1OC)/C=C/C(C)(C)C(=O)OC)C
• Title of publication: Decarboxylative Alkylcarboxylation of α,β-Unsaturated Acids Enabled by Copper-Catalyzed Oxidative Coupling.
• Authors of publication: Gao, Bao; Xie, Yinjun; Shen, Zhiqiang; Yang, Lei; Huang, Hanmin
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 20
• Pages of publication: 4968 - 4971
• a: 13.19 ± 0.0011 Å
• b: 10.5762 ± 0.0009 Å
• c: 12.1985 ± 0.001 Å
• α: 90°
• β: 109.1 ± 0.001°
• γ: 90°
• Cell volume: 1608 ± 0.2 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: 0.0489
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No