Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4031810
Preview
| Coordinates | 4031810.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H18 N2 O4 |
|---|---|
| Calculated formula | C21 H18 N2 O4 |
| SMILES | O/C(=C(\C(=O)OCC)c1n(c2ncccc2)c(=O)ccc1)c1ccccc1 |
| Title of publication | C6-Selective Direct Alkylation of Pyridones with Diazo Compounds under Rh(III)-Catalyzed Mild Conditions. |
| Authors of publication | Das, Debapratim; Biswas, Aniruddha; Karmakar, Ujjwal; Chand, Santanu; Samanta, Rajarshi |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 3 |
| Pages of publication | 842 - 848 |
| a | 10.977 ± 0.005 Å |
| b | 9.936 ± 0.005 Å |
| c | 16.271 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 100.318 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 1745.9 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0961 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
4031810.cif |
| 177420 | 2016-03-04 | cif/ Updating files of 4031809, 4031810 Original log message: Adding full bibliography for 4031809--4031810.cif. |
4031810.cif |
| 174725 | 2016-01-22 | cif/ Adding structures of 4031810 via cif-deposit CGI script. |
4031810.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.