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Information card for entry 2311416
Preview
| Coordinates | 2311416.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | EBTB |
|---|---|
| Chemical name | 2-(Benzenecarbothioyloxy)ethyl benzenecarbothioate |
| Formula | C16 H14 O2 S2 |
| Calculated formula | C16 H14 O2 S2 |
| SMILES | C(=S)(c1ccccc1)OCCOC(=S)c1ccccc1 |
| Title of publication | Crystal structures of 2-(benzene-carbo-thio-yloxy)ethyl benzene-carbo-thio-ate and 2-(benzene-carbo-thio-yloxy)ethyl benzoate. |
| Authors of publication | Tanaka, Syuto; Masu, Hyuma; Sasanuma, Yuji |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 10 |
| Pages of publication | 1430 - 1433 |
| a | 8.829 ± 0.005 Å |
| b | 11.68 ± 0.007 Å |
| c | 7.727 ± 0.005 Å |
| α | 90° |
| β | 113.475 ± 0.01° |
| γ | 90° |
| Cell volume | 730.9 ± 0.8 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| 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 | 0.0318 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0777 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311416.cif |
| 245868 | 2019-12-25 | cif/ Adding structures of 2311416, 2311417 via cif-deposit CGI script. |
2311416.cif |
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Users of the data should acknowledge the original authors of the
structural data.