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Information card for entry 2233915
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| Coordinates | 2233915.cif |
|---|---|
| Structure factors | 2233915.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-3-Phenyl-2-(1-tosyl-1<i>H</i>-indol-3-ylcarbonyl)acrylonitrile |
|---|---|
| Formula | C25 H18 N2 O3 S |
| Calculated formula | C25 H18 N2 O3 S |
| SMILES | N#CC(=C\c1ccccc1)/C(=O)c1cn(c2c1cccc2)S(=O)(=O)c1ccc(cc1)C |
| Title of publication | (<i>E</i>)-3-Phenyl-2-(1-tosyl-1<i>H</i>-indol-3-ylcarbonyl)acrylonitrile |
| Authors of publication | Paramasivam, S.; Bhaskar, G.; Seshadri, P. R.; Perumal, P. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o683 - o684 |
| a | 33.8741 ± 0.0013 Å |
| b | 7.1294 ± 0.0003 Å |
| c | 19.918 ± 0.0009 Å |
| α | 90° |
| β | 118.417 ± 0.0002° |
| γ | 90° |
| Cell volume | 4230.6 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1531 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1313 |
| Weighted residual factors for all reflections included in the refinement | 0.1763 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
| 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. |
2233915.cif 2233915.hkl |
| 181261 | 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 2/23/39. |
2233915.cif 2233915.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. |
2233915.cif 2233915.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233915.cif 2233915.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233915.cif 2233915.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233915.cif 2233915.hkl |
| 51167 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233915 via cif-deposit CGI script. |
2233915.cif |
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Users of the data should acknowledge the original authors of the
structural data.