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Information card for entry 2022290
Preview
| Coordinates | 2022290.cif |
|---|---|
| Structure factors | 2022290.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 1-Benzoyl-3-<i>m</i>-bromophenylthiourea |
|---|---|
| Chemical name | 1-Benzoyl-3-(3-bromophenyl)thiourea |
| Formula | C14 H11 Br N2 O S |
| Calculated formula | C14 H11 Br N2 O S |
| SMILES | Brc1cc(NC(=S)NC(=O)c2ccccc2)ccc1 |
| Title of publication | The influence of the type of halogen substituent and its position on the molecular conformation, intermolecular interactions and crystal packing for a series of 1-benzoyl-3-(halogenophenyl)thioureas |
| Authors of publication | Rosiak, Damian; Okuniewski, Andrzej; Chojnacki, Jarosław |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 1 |
| Pages of publication | 11 - 19 |
| a | 4.6404 ± 0.0007 Å |
| b | 15.017 ± 0.002 Å |
| c | 19.074 ± 0.003 Å |
| α | 90° |
| β | 91.052 ± 0.012° |
| γ | 90° |
| Cell volume | 1328.9 ± 0.3 Å3 |
| Cell temperature | 125 K |
| Ambient diffraction temperature | 125 K |
| Number of distinct elements | 6 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0761 |
| Residual factor for significantly intense reflections | 0.0656 |
| Weighted residual factors for significantly intense reflections | 0.1674 |
| Weighted residual factors for all reflections included in the refinement | 0.1832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2022290.cif 2022290.hkl |
| 261799 | 2021-02-05 | cif/ Updating files of 2022286, 2022287, 2022288, 2022289, 2022290 Original log message: Adding full bibliography for 2022286--2022290.cif. |
2022290.cif 2022290.hkl |
| 259552 | 2020-12-05 | cif/ hkl/ Adding structures of 2022286, 2022287, 2022288, 2022289, 2022290 via cif-deposit CGI script. |
2022290.cif 2022290.hkl |
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Users of the data should acknowledge the original authors of the
structural data.