Information card for entry 4514855

Structure parameters

• Formula: C19 H16 Cl N O2 S2
• Calculated formula: C19 H16 Cl N O2 S2
• SMILES: Clc1c(c(ccc1)/C=C/C(=O)OCC)CSc1sc2c(n1)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: 6.5696 ± 0.0001 Å
• b: 10.4589 ± 0.0002 Å
• c: 13.1664 ± 0.0003 Å
• α: 79.911 ± 0.001°
• β: 84.189 ± 0.001°
• γ: 81.356 ± 0.001°
• Cell volume: 877.96 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No