Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2243879
Preview
| Coordinates | 2243879.cif |
|---|---|
| Structure factors | 2243879.hkl |
| Original IUCr paper | HTML |
| Chemical name | Benzyl 2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydroquinoline-4-carboxylate |
|---|---|
| Formula | C20 H15 N O3 |
| Calculated formula | C20 H15 N O3 |
| SMILES | O=c1n(c2ccccc2c(c1)C(=O)OCc1ccccc1)CC#C |
| Title of publication | Crystal structure, Hirshfeld surface analysis and density functional theory study of benzyl 2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydroquinoline-4-carboxylate |
| Authors of publication | Bouzian, Younos; Chkirate, Karim; Mague, Joel T.; Al-Ostoot, Fares Hezam; Hammou Ahabchane, Noureddine; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 8 |
| Pages of publication | 824 - 828 |
| a | 8.2284 ± 0.0003 Å |
| b | 13.7693 ± 0.0004 Å |
| c | 13.923 ± 0.0004 Å |
| α | 90° |
| β | 96.155 ± 0.001° |
| γ | 90° |
| Cell volume | 1568.37 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0517 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1282 |
| Weighted residual factors for all reflections included in the refinement | 0.1331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267733 (current) | 2021-07-24 | cif/ hkl/ Adding structures of 2243879 via cif-deposit CGI script. |
2243879.cif 2243879.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.