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Information card for entry 4030377
Preview
| Coordinates | 4030377.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H33 N3 O6 S3 |
|---|---|
| Calculated formula | C28 H33 N3 O6 S3 |
| SMILES | S1C(=C(SC1=C(N(C(C)C)CCN1C(=O)c2c(C1=O)cccc2)C(=S)N1CCCC1)C(=O)OCC)C(=O)OCC |
| Title of publication | Structural Conformers of (1,3-Dithiol-2-ylidene)ethanethioamides: The Balance between Thioamide Rotation and Preservation of Classical Sulfur-Sulfur Hypervalent Bonds. |
| Authors of publication | Fuertes, Pedro; García-Valverde, María; Pascual, Ricardo; Rodríguez, Teresa; Rojo, Josefa; García-Calvo, José; Calvo, Patricia; Cuevas, José V; García-Herbosa, Gabriel; Torroba, Tomás |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 80 |
| Journal issue | 1 |
| Pages of publication | 30 |
| a | 16.942 ± 0.002 Å |
| b | 14.3803 ± 0.0018 Å |
| c | 37.907 ± 0.005 Å |
| α | 90° |
| β | 101.603 ± 0.003° |
| γ | 90° |
| Cell volume | 9047 ± 2 Å3 |
| Cell temperature | 566 ± 2 K |
| Ambient diffraction temperature | 566 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1545 |
| Residual factor for significantly intense reflections | 0.0708 |
| Weighted residual factors for significantly intense reflections | 0.1894 |
| Weighted residual factors for all reflections included in the refinement | 0.2262 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.922 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030377.cif |
| 178482 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03. |
4030377.cif |
| 130715 | 2015-02-04 | cif/ Updating files of 4030376, 4030377 Original log message: Adding full bibliography for 4030376--4030377.cif. |
4030377.cif |
| 128962 | 2014-12-21 | cif/ Adding structures of 4030377 via cif-deposit CGI script. |
4030377.cif |
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