Information card for entry 7119801
| Chemical name |
2,6-dimethoxy-N-phenylbenzothioamide |
| Formula |
C15 H15 N O2 S |
| Calculated formula |
C15 H15 N O2 S |
| SMILES |
S=C(Nc1ccccc1)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 |
13.0843 ± 0.0002 Å |
| b |
12.4311 ± 0.0002 Å |
| c |
17.6208 ± 0.0002 Å |
| α |
90° |
| β |
90° |
| γ |
90° |
| Cell volume |
2866.06 ± 0.07 Å3 |
| Cell temperature |
129.95 ± 0.11 K |
| Ambient diffraction temperature |
129.95 ± 0.11 K |
| Number of distinct elements |
5 |
| Space group number |
61 |
| Hermann-Mauguin space group symbol |
P b c a |
| Hall space group symbol |
-P 2ac 2ab |
| Residual factor for all reflections |
0.0343 |
| Residual factor for significantly intense reflections |
0.0298 |
| Weighted residual factors for significantly intense reflections |
0.0795 |
| Weighted residual factors for all reflections included in the refinement |
0.0842 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.047 |
| Diffraction radiation wavelength |
1.54184 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/7119801.html
