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Information card for entry 2238934
Preview
| Coordinates | 2238934.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-1-[2-(4-Chloro-2-nitrostyryl)-1-phenylsulfonyl-1<i>H</i>-indol-3-yl]propan-1-one |
|---|---|
| Formula | C25 H19 Cl N2 O5 S |
| Calculated formula | C25 H19 Cl N2 O5 S |
| SMILES | c1(ccccc1)S(=O)(=O)n1c(c(c2ccccc12)C(=O)CC)/C=C/c1ccc(cc1N(=O)=O)Cl |
| Title of publication | (<i>E</i>)-1-[2-(4-Chloro-2-nitrostyryl)-1-phenylsulfonyl-1<i>H</i>-indol-3-yl]propan-1-one |
| Authors of publication | Umadevi, M.; Saravanan, V.; Yamuna, R.; Mohanakrishnan, A. K.; Chakkaravarthi, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1784 |
| a | 8.4658 ± 0.0003 Å |
| b | 8.6643 ± 0.0003 Å |
| c | 16.1126 ± 0.0006 Å |
| α | 84.196 ± 0.002° |
| β | 87.768 ± 0.003° |
| γ | 79.541 ± 0.002° |
| Cell volume | 1156.01 ± 0.07 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0728 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1327 |
| Weighted residual factors for all reflections included in the refinement | 0.1496 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
2238934.cif |
| 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. |
2238934.cif |
| 92367 | 2014-01-12 | cif/ Adding structures of 2238934 via cif-deposit CGI script. |
2238934.cif |
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Users of the data should acknowledge the original authors of the
structural data.