Information card for entry 7132581

Structure parameters

• Chemical name: 1
• Formula: C25 H26 O5
• Calculated formula: C25 H26 O5
• SMILES: O1CC/C(=C\C[C@@]2(C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C1=O)C4)C(=O)OCCC2)c1ccccc1.O1CC/C(=C\C[C@]2(C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]3C1=O)C4)C(=O)OCCC2)c1ccccc1
• Title of publication: Palladium-catalysed fragmentary esterification-induced allylic alkylation of allyl carbonates and cyclic vinylogous anhydrides.
• Authors of publication: Wu, Shu-Yi; Li, Yang; Shen, Peng; Yang, Xin-Han; Ran, Guang-Yao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 11
• Pages of publication: 1416 - 1419
• a: 10.1019 ± 0.0002 Å
• b: 10.718 ± 0.0003 Å
• c: 11.1905 ± 0.0002 Å
• α: 64.873 ± 0.002°
• β: 69.562 ± 0.002°
• γ: 83.168 ± 0.002°
• Cell volume: 1027.3 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 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: 0.0647
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No