Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022857
Preview
| Coordinates | 2022857.cif |
|---|---|
| Structure factors | 2022857.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 2-oxo-1-(prop-2-ynyl)-1,2-dihydroquinoline-4-carboxylate |
|---|---|
| Formula | C14 H11 N O3 |
| Calculated formula | C14 H11 N O3 |
| Title of publication | Crystal structure, Hirshfeld surface analysis, inter-action energy and energy framework calculations, as well as density functional theory (DFT) com-putation, of methyl 2-oxo-1-(prop-2-yn-yl)-1,2-di-hydro-quinoline-4-carboxyl-ate. |
| Authors of publication | El-Mrabet, Ayoub; Haoudi, Amal; Dalbouha, Samira; Skalli, Mohamed Khalid; Hökelek, Tuncer; Capet, Frederic; Kandri Rodi, Youssef; Mazzah, Ahmed; Sebbar, Nada Kheira |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 10 |
| Pages of publication | 883 - 889 |
| a | 4.7033 ± 0.0002 Å |
| b | 11.1113 ± 0.0006 Å |
| c | 11.3876 ± 0.0005 Å |
| α | 81.759 ± 0.002° |
| β | 83.356 ± 0.002° |
| γ | 85.564 ± 0.002° |
| Cell volume | 583.89 ± 0.05 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0635 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1405 |
| Weighted residual factors for all reflections included in the refinement | 0.1479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287469 (current) | 2023-11-07 | cif/ Updating files of 2022857 Original log message: Adding full bibliography for 2022857.cif. |
2022857.cif 2022857.hkl |
| 286286 | 2023-09-09 | cif/ hkl/ Adding structures of 2022857 via cif-deposit CGI script. |
2022857.cif 2022857.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.