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Information card for entry 2241136
Preview
| Coordinates | 2241136.cif |
|---|---|
| Structure factors | 2241136.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2<i>Z</i>)-2-{(5<i>Z</i>)-5-[3-Fluoro-2-(4-phenylpiperidin-1-yl)benzylidene]-4-oxo-3-(<i>p</i>-tolyl)-1,3-thiazolidin-2-ylidene}-<i>N</i>-(<i>p</i>-tolyl)ethanethioamide dimethyl sulfoxide monosolvate |
|---|---|
| Formula | C39 H40 F N3 O2 S3 |
| Calculated formula | C39 H40 F N3 O2 S3 |
| SMILES | S1/C(=C\C(=S)Nc2ccc(cc2)C)N(c2ccc(cc2)C)C(=O)/C1=C/c1c(N2CCC(c3ccccc3)CC2)c(F)ccc1.S(=O)(C)C |
| Title of publication | Crystal structure of (2<i>Z</i>)-2-{(5<i>Z</i>)-5-[3-fluoro-2-(4-phenylpiperidin-1-yl)benzylidene]-4-oxo-3-(<i>p</i>-tolyl)-1,3-thiazolidin-2-ylidene}-<i>N</i>-(<i>p</i>-tolyl)ethanethioamide dimethyl sulfoxide monosolvate |
| Authors of publication | Khamidullina, Liliya; Obydennov, Konstantin; Slepukhin, Pavel; Morzherin, Yury |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o745 - o746 |
| a | 9.8539 ± 0.0005 Å |
| b | 9.8671 ± 0.0005 Å |
| c | 18.1633 ± 0.0008 Å |
| α | 90° |
| β | 100.578 ± 0.005° |
| γ | 90° |
| Cell volume | 1736 ± 0.15 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0746 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.0822 |
| Weighted residual factors for all reflections included in the refinement | 0.0892 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2241136.cif 2241136.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241136.cif 2241136.hkl |
| 158386 | 2015-09-26 | cif/ hkl/ Adding structures of 2241136 via cif-deposit CGI script. |
2241136.cif 2241136.hkl |
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Users of the data should acknowledge the original authors of the
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