Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242978
Preview
| Coordinates | 2242978.cif |
|---|---|
| Structure factors | 2242978.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | enzyl 1-benzyl-2-oxo-1,2-dihydroquinoline-4-carboxylate |
|---|---|
| Formula | C24 H19 N O3 |
| Calculated formula | C24 H19 N O3 |
| SMILES | O(Cc1ccccc1)C(=O)c1c2ccccc2n(c(=O)c1)Cc1ccccc1 |
| Title of publication | Crystal structure and DFT study of benzyl 1-benzyl-2-oxo-1,2-dihydroquinoline-4-carboxylate |
| Authors of publication | Bouzian, Younos; Faizi, Md. Serajul Haque; Mague, Joel T.; Otmani, Bouchaib El; Dege, Necmi; Karrouchi, Khalid; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 7 |
| Pages of publication | 980 - 983 |
| a | 5.6101 ± 0.0004 Å |
| b | 19.5523 ± 0.0011 Å |
| c | 17.2761 ± 0.0011 Å |
| α | 90° |
| β | 96.969 ± 0.005° |
| γ | 90° |
| Cell volume | 1881 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0759 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1034 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.954 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215870 (current) | 2019-06-12 | cif/ hkl/ Adding structures of 2242978 via cif-deposit CGI script. |
2242978.cif 2242978.hkl |
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.