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Information card for entry 2242817
Preview
| Coordinates | 2242817.cif |
|---|---|
| Structure factors | 2242817.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(2-Iodobenzoyl)-4-(pyrimidin-2-yl)piperazine |
|---|---|
| Formula | C15 H15 I N4 O |
| Calculated formula | C15 H15 I N4 O |
| SMILES | N1(CCN(CC1)c1ncccn1)C(=O)c1c(I)cccc1 |
| Title of publication | The crystal structure of 1-(2-iodobenzoyl)-4-(pyrimidin-2-yl)piperazine: a three-dimensional hydrogen-bonded framework, augmented by π–π stacking interactions and I···N halogen bonds |
| Authors of publication | Mahesha, Ninganayaka; Yathirajan, Hemmige S.; Furuya, Tetsundo; Akitsu, Takashiro; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| Pages of publication | 129 - 133 |
| a | 9.6417 ± 0.0017 Å |
| b | 13.604 ± 0.002 Å |
| c | 12.174 ± 0.002 Å |
| α | 90° |
| β | 105.155 ± 0.002° |
| γ | 90° |
| Cell volume | 1541.3 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0294 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0737 |
| Weighted residual factors for all reflections included in the refinement | 0.0751 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2242817.cif 2242817.hkl |
| 213115 | 2019-01-16 | cif/ hkl/ Adding structures of 2242817 via cif-deposit CGI script. |
2242817.cif 2242817.hkl |
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Users of the data should acknowledge the original authors of the
structural data.