Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4033786
Preview
| Coordinates | 4033786.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H9 F3 N2 O2 |
|---|---|
| Calculated formula | C18 H9 F3 N2 O2 |
| SMILES | FC(F)(F)c1ccc(N2C(=O)c3cccc4cccc(C2=O)c34)nc1 |
| Title of publication | Copper Catalyzed Oxidative C-C Bond Cleavage of 1,2-Diketones: A Divergent Approach to 1,8-Naphthalimides, Biphenyl-2,2'-dicarboxamides, and N-Heterocyclic Amides. |
| Authors of publication | Sakhare, Priyanka R.; Subramanian, Parthasarathi; Kaliappan, Krishna P. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 4 |
| Pages of publication | 2112 - 2125 |
| a | 9.4306 ± 0.001 Å |
| b | 19.0359 ± 0.0018 Å |
| c | 8.6514 ± 0.001 Å |
| α | 90° |
| β | 111.783 ± 0.013° |
| γ | 90° |
| Cell volume | 1442.2 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0843 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.1419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4033786.cif |
| 222361 | 2019-11-04 | cif/ Adding structures of 4033786 via cif-deposit CGI script. |
4033786.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.