Information card for entry 4127627

Structure parameters

• Formula: C22 H22 O4
• Calculated formula: C22 H22 O4
• SMILES: O1C(=O)[C@](c2ccccc2)([C@]2(C(=O)OCCC2)c2ccccc2)CCC1.O1C(=O)[C@@](c2ccccc2)([C@@]2(C(=O)OCCC2)c2ccccc2)CCC1
• Title of publication: Copper-Catalyzed Desaturation of Lactones, Lactams, and Ketones under pH-Neutral Conditions.
• Authors of publication: Chen, Ming; Dong, Guangbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 37
• Pages of publication: 14889 - 14897
• a: 13.4604 ± 0.0014 Å
• b: 11.9775 ± 0.0012 Å
• c: 10.635 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1714.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No