Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7119797
Preview
| Coordinates | 7119797.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,6-dimethoxy-N-methylbenzothioamide |
|---|---|
| Formula | C10 H13 N O2 S |
| Calculated formula | C10 H13 N O2 S |
| SMILES | S=C(NC)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 | 15.1567 ± 0.0002 Å |
| b | 8.3418 ± 0.0001 Å |
| c | 8.6166 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1089.43 ± 0.02 Å3 |
| Cell temperature | 130 ± 0.1 K |
| Ambient diffraction temperature | 130 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0252 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0658 |
| Weighted residual factors for all reflections included in the refinement | 0.0659 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7119797.cif |
| 194948 | 2017-04-05 | cif/ Updating files of 7119797, 7119798, 7119799, 7119800, 7119801, 7119802 Original log message: Adding full bibliography for 7119797--7119802.cif. |
7119797.cif |
| 194175 | 2017-03-11 | cif/ Adding structures of 7119797, 7119798, 7119799, 7119800, 7119801, 7119802 via cif-deposit CGI script. |
7119797.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.