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Information card for entry 2023590
Preview
| Coordinates | 2023590.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1-Acetyl-3-(3,5-dichlorophenyl)thiourea |
|---|---|
| Formula | C9 H8 Cl2 N2 O S |
| Calculated formula | C9 H8 Cl2 N2 O S |
| Title of publication | Synthesis, structure and computational study of 1-acetyl-3-(3,5-dichlorophenyl)thiourea |
| Authors of publication | Kumar, Sharatha; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2026 |
| Journal volume | 82 |
| Journal issue | 11 |
| a | 4.5764 ± 0.0009 Å |
| b | 10.873 ± 0.002 Å |
| c | 12.093 ± 0.002 Å |
| α | 102.87 ± 0.01° |
| β | 92.65 ± 0.01° |
| γ | 99.04 ± 0.01° |
| Cell volume | 577.27 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0779 |
| Residual factor for significantly intense reflections | 0.0648 |
| Weighted residual factors for significantly intense reflections | 0.1305 |
| Weighted residual factors for all reflections included in the refinement | 0.1391 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.327 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 306942 (current) | 2026-10-02 | cif/ Adding structures of 2023590 via cif-deposit CGI script. |
2023590.cif |
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