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Information card for entry 2312807
Preview
| Coordinates | 2312807.cif |
|---|---|
| Structure factors | 2312807.hkl |
| Original IUCr paper | HTML |
| Common name | 3-(2,4-Dichlorobenzyl)-1-{2-hydroxy-3-[4-(2-cyanophenyl)piperazin-1-yl]propyl}-5,5-dimethylimidazolidine-2,4-dione hydrochloride acetonitrile monosolvate |
|---|---|
| Chemical name | 4-(2-Cyanophenyl)-1-(3-{3-[(2,4-dichlorophenyl)methyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl}-2-hydroxypropyl)piperazin-1-ium chloride acetonitrile monosolvate |
| Formula | C28 H33 Cl3 N6 O3 |
| Calculated formula | C28 H33 Cl3 N6 O3 |
| SMILES | Clc1c(CN2C(=O)N(C(C2=O)(C)C)CC(O)C[NH+]2CCN(CC2)c2c(cccc2)C#N)ccc(Cl)c1.[Cl-].N#CC |
| Title of publication | Crystallographic studies of piperazine derivatives of 5,5-dimethylhydantoin in the search for structural features of α<sub>1</sub>-adrenoreceptors antagonists. |
| Authors of publication | Żesławska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | Pt 5 |
| Pages of publication | 264 - 272 |
| a | 15.3245 ± 0.0003 Å |
| b | 19.7187 ± 0.0004 Å |
| c | 10.2687 ± 0.0002 Å |
| α | 90° |
| β | 102.051 ± 0.002° |
| γ | 90° |
| Cell volume | 3034.6 ± 0.11 Å3 |
| Cell temperature | 130 ± 0.1 K |
| Ambient diffraction temperature | 130 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0854 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.1415 |
| Weighted residual factors for all reflections included in the refinement | 0.162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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 |
|---|---|---|---|
| 299923 (current) | 2025-06-03 | cif/ Updating files of 2312806, 2312807, 2312808, 2312809, 2312810, 2312811 Original log message: Adding full bibliography for 2312806--2312811.cif. |
2312807.cif 2312807.hkl |
| 299230 | 2025-04-09 | cif/ hkl/ Adding structures of 2312806, 2312807, 2312808, 2312809, 2312810, 2312811 via cif-deposit CGI script. |
2312807.cif 2312807.hkl |
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Users of the data should acknowledge the original authors of the
structural data.