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Information card for entry 2240927
Preview
| Coordinates | 2240927.cif |
|---|---|
| Structure factors | 2240927.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Ethyl 8-chloro-4-oxo-1,4-dihydroquinoline-3-carboxylate |
|---|---|
| Formula | C12 H10 Cl N O3 |
| Calculated formula | C12 H10 Cl N O3 |
| SMILES | Clc1cccc2c(=O)c(c[nH]c12)C(=O)OCC |
| Title of publication | Crystal structure of ethyl 8-chloro-4-oxo-1,4-dihydroquinoline-3-carboxylate |
| Authors of publication | Ishikawa, Yoshinobu; Yoshida, Nanako |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o566 |
| a | 9.328 ± 0.005 Å |
| b | 11.043 ± 0.002 Å |
| c | 12.35 ± 0.004 Å |
| α | 73.298 ± 0.017° |
| β | 70.57 ± 0.03° |
| γ | 77.22 ± 0.03° |
| Cell volume | 1137.9 ± 0.8 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0656 |
| Weighted residual factors for all reflections included in the refinement | 0.1844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240927.cif 2240927.hkl |
| 181909 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240927.cif 2240927.hkl |
| 152114 | 2015-07-16 | cif/ hkl/ Adding structures of 2240927 via cif-deposit CGI script. |
2240927.cif 2240927.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.