Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7219359
Preview
| Coordinates | 7219359.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H14 N4 O S |
|---|---|
| Calculated formula | C17 H14 N4 O S |
| SMILES | S1C(=NC(=O)C1)N1N=C(c2ccccc2)CC1c1ccncc1 |
| Title of publication | EGFR/HER-2 Inhibitors： Synthesis, Biological Evaluation, 3D − QSAR Analysis of Dihydropyridin Containing Thiazolinone Derivatives |
| Authors of publication | Ren, Yu-Jia; Wang, Zhong-Chang; Zhang, Xin; Qiu, Han-Yue; Wang, Peng-Fei; Jiang, Ai-Qin; Zhu, Hai-Liang |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 7.7819 ± 0.0012 Å |
| b | 10.0431 ± 0.0017 Å |
| c | 10.0631 ± 0.0015 Å |
| α | 99.637 ± 0.005° |
| β | 96.381 ± 0.005° |
| γ | 99.61 ± 0.005° |
| Cell volume | 756.6 ± 0.2 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0686 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.1142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219359.cif |
| 181910 | 2016-04-06 | cif/7 Fixing Z values and formulae |
7219359.cif |
| 180524 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/93. |
7219359.cif |
| 130049 | 2015-01-22 | cif/ Adding structures of 7219359 via cif-deposit CGI script. |
7219359.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.