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Information card for entry 2241308
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| Coordinates | 2241308.cif |
|---|---|
| Structure factors | 2241308.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2,4-dichloroquinoline-3-carboxylate |
|---|---|
| Formula | C12 H9 Cl2 N O2 |
| Calculated formula | C12 H9 Cl2 N O2 |
| SMILES | Clc1nc2ccccc2c(Cl)c1C(=O)OCC |
| Title of publication | Crystal structure of ethyl 2,4-dichloroquinoline-3-carboxylate |
| Authors of publication | Cabrera, Alberto; Miranda, Luis D.; Reyes, Héctor; Aguirre, Gerardo; Chávez, Daniel |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o939 |
| a | 8.586 ± 0.0004 Å |
| b | 19.9082 ± 0.0011 Å |
| c | 7.1304 ± 0.0004 Å |
| α | 90° |
| β | 100.262 ± 0.001° |
| γ | 90° |
| Cell volume | 1199.32 ± 0.11 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0422 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0891 |
| Weighted residual factors for all reflections included in the refinement | 0.0944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241308.cif 2241308.hkl |
| 170320 | 2015-11-15 | cif/ hkl/ Adding structures of 2241308 via cif-deposit CGI script. |
2241308.cif 2241308.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.