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Information card for entry 2238216
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| Coordinates | 2238216.cif |
|---|---|
| Structure factors | 2238216.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>Z</i>)-3-(2,4-Dichlorophenyl)-3-hydroxy-<i>N</i>-phenylprop-2-enethioamide |
|---|---|
| Formula | C15 H11 Cl2 N O S |
| Calculated formula | C15 H11 Cl2 N O S |
| SMILES | S=C(/C=C(/c1ccc(cc1Cl)Cl)O)Nc1ccccc1 |
| Title of publication | (2<i>Z</i>)-3-(2,4-Dichlorophenyl)-3-hydroxy-<i>N</i>-phenylprop-2-enethioamide |
| Authors of publication | Kour, Dalbir; Singh, Kuldeep; Aitawade, Mayur M.; Deshmukh, Madhukar B.; Anbhule, Prashant V.; Gupta, Vivek K.; Kant, Rajni |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1173 - o1174 |
| a | 28.9562 ± 0.0006 Å |
| b | 13.261 ± 0.0003 Å |
| c | 7.5284 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2890.82 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0595 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.0854 |
| Weighted residual factors for all reflections included in the refinement | 0.0913 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181304 (current) | 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 2/23/82. |
2238216.cif 2238216.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. |
2238216.cif 2238216.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. |
2238216.cif 2238216.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238216.cif 2238216.hkl |
| 87469 | 2013-08-27 | cif/ Adding structures of 2238216 via cif-deposit CGI script. |
2238216.cif |
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Users of the data should acknowledge the original authors of the
structural data.