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Information card for entry 2242967
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| Coordinates | 2242967.cif |
|---|---|
| Structure factors | 2242967.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate |
|---|---|
| Formula | C14 H14 Cl N O3 |
| Calculated formula | C14 H14 Cl N O3 |
| SMILES | n1c(OCC)cc(c2cc(Cl)ccc12)C(=O)OCC |
| Title of publication | Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate |
| Authors of publication | Bouzian, Younos; Karrouchi, Khalid; Anouar, El Hassane; Bouhfid, Rachid; Arshad, Suhana; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 912 - 916 |
| a | 14.2634 ± 0.0007 Å |
| b | 16.0124 ± 0.0007 Å |
| c | 13.7732 ± 0.0006 Å |
| α | 90° |
| β | 117.748 ± 0.002° |
| γ | 90° |
| Cell volume | 2783.9 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0816 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1581 |
| Weighted residual factors for all reflections included in the refinement | 0.2031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215654 (current) | 2019-06-01 | cif/ hkl/ Adding structures of 2242967 via cif-deposit CGI script. |
2242967.cif 2242967.hkl |
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Users of the data should acknowledge the original authors of the
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