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Information card for entry 2241354
Preview
| Coordinates | 2241354.cif |
|---|---|
| Structure factors | 2241354.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-({(1<i>E</i>,2<i>E</i>)-3-[3-(4-Fluorophenyl)-1-isopropyl-1<i>H</i>-indol-2-yl]allylidene}amino)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C22 H20 F N5 S |
| Calculated formula | C22 H20 F N5 S |
| SMILES | S=C1N(/N=C/C=C/c2n(c3ccccc3c2c2ccc(F)cc2)C(C)C)C=NN1 |
| Title of publication | Crystal structure of 4-({(1<i>E</i>,2<i>E</i>)-3-[3-(4-fluorophenyl)-1-isopropyl-1<i>H</i>-indol-2-yl]allylidene}amino)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Kulkarni, Ajaykumar D.; Rahman, Md. Lutfor; Mohd. Yusoff, Mashitah; Kwong, Huey Chong; Quah, Ching Kheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | 1525 - 1527 |
| a | 9.9283 ± 0.0004 Å |
| b | 11.5343 ± 0.0005 Å |
| c | 18.4694 ± 0.0007 Å |
| α | 99.8886 ± 0.0013° |
| β | 94.9582 ± 0.0014° |
| γ | 98.4315 ± 0.0014° |
| Cell volume | 2047.54 ± 0.14 Å3 |
| Cell temperature | 297 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0899 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.115 |
| Weighted residual factors for all reflections included in the refinement | 0.1349 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241354.cif 2241354.hkl |
| 181914 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241354.cif 2241354.hkl |
| 170525 | 2015-11-25 | cif/ hkl/ Adding structures of 2241354 via cif-deposit CGI script. |
2241354.cif 2241354.hkl |
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Users of the data should acknowledge the original authors of the
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