Information card for entry 4514854

Structure parameters

• Formula: C28 H25 N O4 S2
• Calculated formula: C28 H25 N O4 S2
• SMILES: s1c2c(nc1SCc1c(c3c(cc1/C=C/C(=O)OCC)cccc3)/C=C/C(=O)OCC)cccc2
• 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: 8.4844 ± 0.0007 Å
• b: 12.3314 ± 0.0009 Å
• c: 12.7997 ± 0.0011 Å
• α: 112.337 ± 0.006°
• β: 94.171 ± 0.005°
• γ: 98.558 ± 0.006°
• Cell volume: 1212.59 ± 0.18 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No