Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4034013
Preview
| Coordinates | 4034013.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H10 N2 O2 S |
|---|---|
| Calculated formula | C7 H10 N2 O2 S |
| SMILES | S(=O)(=O)(N)c1ccc(NC)cc1 |
| Title of publication | Palladacycle-Phosphine Catalyzed Methylation of Amines and Ketones Using Methanol. |
| Authors of publication | Mamidala, Ramesh; Biswal, Priyabrata; Subramani, M. Siva; Samser, Shaikh; Venkatasubbaiah, Krishnan |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 16 |
| Pages of publication | 10472 - 10480 |
| a | 17.027 ± 0.0004 Å |
| b | 7.4312 ± 0.00016 Å |
| c | 6.8749 ± 0.00014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 869.89 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0348 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0783 |
| Weighted residual factors for all reflections included in the refinement | 0.0799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| 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 |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4034013.cif |
| 222572 | 2019-11-04 | cif/ Adding structures of 4034013 via cif-deposit CGI script. |
4034013.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.