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Information card for entry 2241531
Preview
| Coordinates | 2241531.cif |
|---|---|
| Structure factors | 2241531.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl (<i>E</i>)-2-({4-chloro-2-[(<i>E</i>)-2-nitrovinyl]phenoxy}methyl)-3-(2-chlorophenyl)acrylate |
|---|---|
| Formula | C19 H15 Cl2 N O5 |
| Calculated formula | C19 H15 Cl2 N O5 |
| SMILES | Clc1c(/C=C(\COc2c(/C=C/N(=O)=O)cc(Cl)cc2)C(=O)OC)cccc1 |
| Title of publication | Crystal structures of methyl (<i>E</i>)-3-(2-chlorophenyl)-2-({2-[(<i>E</i>)-2-nitrovinyl]phenoxy}methyl)acrylate and methyl (<i>E</i>)-2-({4-chloro-2-[(<i>E</i>)-2-nitrovinyl]phenoxy}methyl)-3-(2-chlorophenyl)acrylate |
| Authors of publication | Vimala, G.; Poomathi, N.; Perumal, P. T.; SubbiahPandi, A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 2 |
| Pages of publication | 261 - 265 |
| a | 9.2372 ± 0.0003 Å |
| b | 14.5027 ± 0.0005 Å |
| c | 14.483 ± 0.0005 Å |
| α | 90° |
| β | 94.521 ± 0.002° |
| γ | 90° |
| Cell volume | 1934.17 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0887 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1261 |
| Weighted residual factors for all reflections included in the refinement | 0.1426 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2241531.cif 2241531.hkl |
| 181916 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241531.cif 2241531.hkl |
| 175337 | 2016-01-31 | cif/ hkl/ Adding structures of 2241530, 2241531 via cif-deposit CGI script. |
2241531.cif 2241531.hkl |
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