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Information card for entry 2238539
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| Coordinates | 2238539.cif |
|---|---|
| Structure factors | 2238539.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>E</i>,4<i>E</i>)-Ethyl 5-(2,4-dichlorophenylsulfonyl)penta-2,4-dienoate |
|---|---|
| Formula | C13 H12 Cl2 O4 S |
| Calculated formula | C13 H12 Cl2 O4 S |
| SMILES | CCOC(=O)/C=C/C=C/S(=O)(=O)c1ccc(cc1Cl)Cl |
| Title of publication | (2<i>E</i>,4<i>E</i>)-Ethyl 5-(2,4-dichlorophenylsulfonyl)penta-2,4-dienoate |
| Authors of publication | Sankar, U.; Sabari, V.; Mahalakshmi, S.; Balasubramanian, K. K.; Aravindhan, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1387 |
| a | 5.773 ± 0.005 Å |
| b | 9.939 ± 0.005 Å |
| c | 13.268 ± 0.005 Å |
| α | 90° |
| β | 95.876 ± 0.005° |
| γ | 90° |
| Cell volume | 757.3 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0332 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0709 |
| Weighted residual factors for all reflections included in the refinement | 0.074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238539.cif 2238539.hkl |
| 181307 | 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 2/23/85. |
2238539.cif 2238539.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. |
2238539.cif 2238539.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238539.cif 2238539.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238539.cif 2238539.hkl |
| 88679 | 2013-10-02 | cif/ Adding structures of 2238539 via cif-deposit CGI script. |
2238539.cif |
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Users of the data should acknowledge the original authors of the
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