Information card for entry 4133332

Structure parameters

• Formula: C20 H20 O4
• Calculated formula: C20 H20 O4
• SMILES: C(=O)(C1C(C(C1c1ccccc1)C(=O)OC)c1ccccc1)OC
• Title of publication: Nickel-Catalyzed Reductive [2+2] Cycloaddition of Alkynes.
• Authors of publication: Cañellas, Santiago; Montgomery, John; Pericàs, Miquel À
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 50
• Pages of publication: 17349 - 17355
• a: 8.9219 ± 0.001 Å
• b: 5.6293 ± 0.0007 Å
• c: 17.187 ± 0.002 Å
• α: 90°
• β: 103.268 ± 0.004°
• γ: 90°
• Cell volume: 840.16 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No