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Information card for entry 1551788
Preview
| Coordinates | 1551788.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | <i>N</i>-(3-chloropropionyl)-<i>N</i>'-(4-fluorophenyl)thiourea |
|---|---|
| Chemical name | 3-Chloro-<i>N</i>-(4-fluorophenylcarbamothioyl)propanamide |
| Formula | C10 H10 Cl F N2 O S |
| Calculated formula | C10 H10 Cl F N2 O S |
| SMILES | ClCCC(=O)NC(=S)Nc1ccc(F)cc1 |
| Title of publication | Crystal Structure of N-(3-Chloropropionyl)-N′-(4-fluorophenyl)thiourea |
| Authors of publication | ISMAIL, Nur Liyana; YAMIN, Bohari M. |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2009 |
| Journal volume | 25 |
| Pages of publication | 39 |
| a | 5.4651 ± 0.0012 Å |
| b | 9.033 ± 0.002 Å |
| c | 11.894 ± 0.003 Å |
| α | 99.814 ± 0.003° |
| β | 93.225 ± 0.003° |
| γ | 94.621 ± 0.004° |
| Cell volume | 575.2 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0373 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.0944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551788.cif |
| 216400 | 2019-06-20 | cif/ Adding structures of 1551788 via cif-deposit CGI script. |
1551788.cif |
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Users of the data should acknowledge the original authors of the
structural data.