Information card for entry 1547741

Structure parameters

• Formula: C22 H18 O6
• Calculated formula: C22 H18 O6
• SMILES: O(C1=C(C(OC1=O)c1c(C#Cc2ccc(OC)cc2)cccc1)C(=O)OC)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: 8.6474 ± 0.0005 Å
• b: 9.0011 ± 0.0006 Å
• c: 11.6253 ± 0.0006 Å
• α: 92.573 ± 0.005°
• β: 94.393 ± 0.005°
• γ: 91.114 ± 0.005°
• Cell volume: 901.06 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No