Information card for entry 4514846

Structure parameters

• Formula: C17 H15 N O2 S2
• Calculated formula: C17 H15 N O2 S2
• SMILES: S(=O)(=O)(c1sc2c(n1)cccc2)CC/C=C/c1ccccc1
• 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: 32.753 ± 0.003 Å
• b: 4.888 ± 0.0004 Å
• c: 23.981 ± 0.002 Å
• α: 90°
• β: 124.967 ± 0.008°
• γ: 90°
• Cell volume: 3146.2 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No