Information card for entry 1573215

Structure parameters

• Formula: C16 H14 O5
• Calculated formula: C16 H14 O5
• SMILES: O(C(=O)c1ccc(cc1)C1C/C(C=1)=C(/OC(=O)C)C=O)C
• Title of publication: Tandem Rh(ii)-catalyzed 1,3-acyloxy migration/intermolecular [2 + 2] cycloaddition of electron-deficient propargylic esters with alkenes and alkynes.
• Authors of publication: Xu, Zurong; Zhu, Dong; Wu, Rui; Zhu, Shifa
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 205 - 210
• a: 6.7856 ± 0.0004 Å
• b: 6.0442 ± 0.0004 Å
• c: 16.6292 ± 0.0009 Å
• α: 90°
• β: 92.683 ± 0.005°
• γ: 90°
• Cell volume: 681.27 ± 0.07 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.2455
• Weighted residual factors for all reflections included in the refinement: 0.2464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No