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Information card for entry 2239837
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| Coordinates | 2239837.cif |
|---|---|
| Structure factors | 2239837.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2-chloro-6-methylquinoline-3-carboxylate |
|---|---|
| Formula | C13 H12 Cl N O2 |
| Calculated formula | C13 H12 Cl N O2 |
| SMILES | C(=O)(OCC)c1c(Cl)nc2c(c1)cc(C)cc2 |
| Title of publication | Crystal structure of ethyl 2-chloro-6-methylquinoline-3-carboxylate |
| Authors of publication | Hayour, Hasna; Bouraiou, Abdelmalek; Bouacida, Sofiane; Benzerka, Saida; Belfaitah, Ali |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o941 |
| a | 6.0391 ± 0.0005 Å |
| b | 7.2986 ± 0.0006 Å |
| c | 13.4323 ± 0.0012 Å |
| α | 98.238 ± 0.006° |
| β | 90.123 ± 0.005° |
| γ | 96.429 ± 0.006° |
| Cell volume | 582.16 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 all reflections | 0.0314 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0758 |
| Weighted residual factors for all reflections included in the refinement | 0.0781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239837.cif 2239837.hkl |
| 181317 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/98. |
2239837.cif 2239837.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239837.cif 2239837.hkl |
| 121819 | 2014-08-10 | cif/ hkl/ Adding structures of 2239837 via cif-deposit CGI script. |
2239837.cif 2239837.hkl |
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Users of the data should acknowledge the original authors of the
structural data.