Information card for entry 1547739

Structure parameters

• Formula: C17 H14 O5
• Calculated formula: C17 H14 O5
• SMILES: O(C(=O)c1c(C(=O)OC)cccc1C(=O)c1ccccc1)C
• Title of publication: Gold-Catalyzed Ring Expansion of Enyne-Lactone: Generation and Transformation of 2-Oxoninonium.
• Authors of publication: Luo, Kui; Cao, Tongxiang; Jiang, Huanfeng; Chen, Lianfen; Zhu, Shifa
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 21
• Pages of publication: 5856 - 5859
• a: 8.3616 ± 0.0001 Å
• b: 8.7783 ± 0.0001 Å
• c: 19.3853 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1422.89 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No