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Information card for entry 2239843
Preview
| Coordinates | 2239843.cif |
|---|---|
| Structure factors | 2239843.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 3-anilino-2-{[bis(methylsulfanyl)methylidene]amino}-3-oxopropanoate |
|---|---|
| Formula | C14 H18 N2 O3 S2 |
| Calculated formula | C14 H18 N2 O3 S2 |
| SMILES | c1(ccccc1)NC(=O)C(C(=O)OCC)/N=C(\SC)SC |
| Title of publication | Crystal structure of ethyl 3-anilino-2-{[bis(methylsulfanyl)methylidene]amino}-3-oxopropanoate |
| Authors of publication | López-Rodríguez, A. Kémish; Lira-Rocha, Alfonso; Flores-Alamo, Marcos |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o930 - o931 |
| a | 8.5298 ± 0.0011 Å |
| b | 9.1422 ± 0.0016 Å |
| c | 11.0268 ± 0.0013 Å |
| α | 101.377 ± 0.012° |
| β | 102.102 ± 0.01° |
| γ | 104.457 ± 0.013° |
| Cell volume | 785.3 ± 0.2 Å3 |
| Cell temperature | 145 ± 2 K |
| Ambient diffraction temperature | 145 ± 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 | 0.0487 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.1006 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| 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. |
2239843.cif 2239843.hkl |
| 181898 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239843.cif 2239843.hkl |
| 181317 | 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 2/23/98. |
2239843.cif 2239843.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. |
2239843.cif 2239843.hkl |
| 121825 | 2014-08-10 | cif/ hkl/ Adding structures of 2239843 via cif-deposit CGI script. |
2239843.cif 2239843.hkl |
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Users of the data should acknowledge the original authors of the
structural data.