Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7241586
Preview
| Coordinates | 7241586.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H8 O4 |
|---|---|
| Calculated formula | C9 H8 O4 |
| SMILES | OC(=O)/C=C/c1ccc(O)c(O)c1 |
| Title of publication | Crystal engineering construction of caffeic acid derivatives with potential applications in pharmaceuticals and degradable polymeric materials |
| Authors of publication | Wang, Zhihan; Flores, Quinton; Guo, Hongye; Trevizo, Raquel; Zhang, Xiaochan; Wang, Shihan |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 45 |
| Pages of publication | 7847 - 7857 |
| a | 6.6967 ± 0.0002 Å |
| b | 5.7405 ± 0.0002 Å |
| c | 20.7844 ± 0.0007 Å |
| α | 90° |
| β | 94.953 ± 0.003° |
| γ | 90° |
| Cell volume | 796.02 ± 0.05 Å3 |
| Cell temperature | 107 K |
| Ambient diffraction temperature | 107 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0394 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0866 |
| Weighted residual factors for all reflections included in the refinement | 0.0906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54178 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. |
7241586.cif |
| 259320 | 2020-11-29 | cif/ Adding structures of 7241586, 7241587, 7241588, 7241589 via cif-deposit CGI script. |
7241586.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.