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Information card for entry 2241405
Preview
| Coordinates | 2241405.cif |
|---|---|
| Structure factors | 2241405.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 3-(4-chlorophenyl)-5-[(<i>E</i>)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate |
|---|---|
| Formula | C16 H17 Cl N2 O3 |
| Calculated formula | C16 H17 Cl N2 O3 |
| SMILES | Clc1ccc(c2noc(c2C(=O)OCC)/C=C/N(C)C)cc1 |
| Title of publication | Crystal structure of ethyl 3-(4-chlorophenyl)-5-[(<i>E</i>)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate |
| Authors of publication | Efimov, Ilya; Slepukhin, Pavel; Bakulev, Vasiliy |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1028 |
| a | 11.5494 ± 0.0013 Å |
| b | 12.474 ± 0.002 Å |
| c | 13.043 ± 0.0013 Å |
| α | 102.369 ± 0.011° |
| β | 105.501 ± 0.009° |
| γ | 109.001 ± 0.013° |
| Cell volume | 1615.8 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1162 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0775 |
| Weighted residual factors for all reflections included in the refinement | 0.0818 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181915 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241405.cif 2241405.hkl |
| 171489 | 2015-12-13 | cif/ hkl/ Adding structures of 2241405 via cif-deposit CGI script. |
2241405.cif 2241405.hkl |
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Users of the data should acknowledge the original authors of the
structural data.