Information card for entry 4514848

Structure parameters

• Formula: C22 H24 O6
• Calculated formula: C22 H24 O6
• SMILES: O(C)c1ccc(c(c1OC)/C=C/c1ccc(OC)c(OC)c1)/C=C/C(=O)OC
• 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: 19.271 ± 0.005 Å
• b: 4.5166 ± 0.0009 Å
• c: 23.345 ± 0.007 Å
• α: 90°
• β: 107.803 ± 0.009°
• γ: 90°
• Cell volume: 1934.6 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No