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Information card for entry 7119802
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Coordinates | 7119802.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2,6-dimethoxy-N-(4-(trifluoromethyl)phenyl)benzothioamide |
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Formula | C16 H14 F3 N O2 S |
Calculated formula | C16 H14 F3 N O2 S |
SMILES | S=C(Nc1ccc(cc1)C(F)(F)F)c1c(OC)cccc1OC |
Title of publication | A one-pot route to thioamides discovered by gas-phase studies: palladium-mediated CO2 extrusion followed by insertion of isothiocyanates. |
Authors of publication | Noor, Asif; Li, Jiawei; Khairallah, George N.; Li, Zhen; Ghari, Hossein; Canty, Allan J.; Ariafard, Alireza; Donnelly, Paul S.; O'Hair, Richard A J |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2017 |
Journal volume | 53 |
Journal issue | 27 |
Pages of publication | 3854 - 3857 |
a | 11.2091 ± 0.0002 Å |
b | 7.5923 ± 0.0001 Å |
c | 18.4855 ± 0.0003 Å |
α | 90° |
β | 90.543 ± 0.002° |
γ | 90° |
Cell volume | 1573.1 ± 0.04 Å3 |
Cell temperature | 130 ± 0.1 K |
Ambient diffraction temperature | 130 ± 0.1 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0345 |
Residual factor for significantly intense reflections | 0.0327 |
Weighted residual factors for significantly intense reflections | 0.0854 |
Weighted residual factors for all reflections included in the refinement | 0.0874 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.925 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
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