Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7240834
Preview
| Coordinates | 7240834.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H18 F3 N5 O4 |
|---|---|
| Calculated formula | C19 H18 F3 N5 O4 |
| SMILES | FC(F)(F)Oc1ccc(Nc2nc(nc(n2)N)c2cc(OC)c(OC)c(OC)c2)cc1 |
| Title of publication | Design, synthesis, and biological evaluation of new 6,N2-diaryl-1,3,5-triazine-2,4-diamines as anticancer agents selectively targeting triple negative breast cancer cells |
| Authors of publication | Junaid, Ahmad; Lim, Felicia Phei Lin; Tiekink, Edward R. T.; Dolzhenko, Anton V. |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 43 |
| Pages of publication | 25517 - 25528 |
| a | 7.2212 ± 0.0002 Å |
| b | 10.9597 ± 0.0003 Å |
| c | 13.4202 ± 0.0003 Å |
| α | 104.412 ± 0.002° |
| β | 99.253 ± 0.002° |
| γ | 108.517 ± 0.002° |
| Cell volume | 941.58 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0629 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1719 |
| Weighted residual factors for all reflections included in the refinement | 0.1764 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240834.cif |
| 258019 | 2020-10-06 | cif/ Updating files of 7240834 Original log message: Adding full bibliography for 7240834.cif. |
7240834.cif |
| 254051 | 2020-07-07 | cif/ Adding structures of 7240834 via cif-deposit CGI script. |
7240834.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.