Information card for entry 4514850

Structure parameters

• Formula: C23 H26 O6
• Calculated formula: C23 H26 O6
• SMILES: O(CC)C(=O)/C=C/c1ccc(OC)c(OC)c1/C=C/c1cc(OC)c(OC)cc1
• Title of publication: Synthetic and Mechanistic Studies of a Versatile Heteroaryl Thioether Directing Group for Pd(II) Catalysis
• Authors of publication: Romine, Andrew M.; Yang, Kin S.; Karunananda, Malkanthi K.; Chen, Jason S.; Engle, Keary M.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 7626
• a: 9.7261 ± 0.0018 Å
• b: 10.89 ± 0.002 Å
• c: 11.528 ± 0.002 Å
• α: 65.75 ± 0.006°
• β: 69.528 ± 0.006°
• γ: 86.877 ± 0.007°
• Cell volume: 1037.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0484
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No