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Information card for entry 2243418
Preview
| Coordinates | 2243418.cif |
|---|---|
| Structure factors | 2243418.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[Carbamothioyl(2-hydroxyethyl)amino]ethyl benzoate |
|---|---|
| Formula | C12 H16 N2 O3 S |
| Calculated formula | C12 H16 N2 O3 S |
| SMILES | S=C(N)N(CCO)CCOC(=O)c1ccccc1 |
| Title of publication | 2-[Carbamothioyl(2-hydroxyethyl)amino]ethyl benzoate: crystal structure, Hirshfeld surface analysis and computational study |
| Authors of publication | Tan, Sang Loon; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 6 |
| Pages of publication | 933 - 939 |
| a | 7.1608 ± 0.0002 Å |
| b | 8.8771 ± 0.0002 Å |
| c | 10.0728 ± 0.0002 Å |
| α | 96.815 ± 0.002° |
| β | 96.057 ± 0.002° |
| γ | 95.99 ± 0.002° |
| Cell volume | 627.78 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0279 |
| Residual factor for significantly intense reflections | 0.0272 |
| Weighted residual factors for significantly intense reflections | 0.0713 |
| Weighted residual factors for all reflections included in the refinement | 0.072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2243418.cif 2243418.hkl |
| 252486 | 2020-05-30 | cif/ hkl/ Adding structures of 2243418 via cif-deposit CGI script. |
2243418.cif 2243418.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.