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Information card for entry 2238053
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| Coordinates | 2238053.cif |
|---|---|
| Structure factors | 2238053.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(2,4-Dichlorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine |
|---|---|
| Formula | C18 H20 Cl2 N2 O2 S |
| Calculated formula | C18 H20 Cl2 N2 O2 S |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)Cc1ccc(cc1Cl)Cl |
| Title of publication | An unknown solvate of 1-(2,4-dichlorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine |
| Authors of publication | Sreenivasa, S.; ManojKumar, K. E.; Anitha, H. C.; Suchetan, P. A.; Palakshamurthy, B. S.; Jayashree, Yenagi; Tonannavar, J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o782 |
| a | 28.2896 ± 0.0005 Å |
| b | 28.2896 ± 0.0005 Å |
| c | 13.3041 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 9220.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0558 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2238053.cif 2238053.hkl |
| 181302 | 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 2/23/80. |
2238053.cif 2238053.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. |
2238053.cif 2238053.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238053.cif 2238053.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238053.cif 2238053.hkl |
| 86763 | 2013-07-11 | cif/ Adding structures of 2238053 via cif-deposit CGI script. |
2238053.cif |
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Users of the data should acknowledge the original authors of the
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