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Information card for entry 2312806
Preview
| Coordinates | 2312806.cif |
|---|---|
| Structure factors | 2312806.hkl |
| Original IUCr paper | HTML |
| Common name | 3-(2,4-Dichlorobenzyl)-1-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione dihydrochloride monohydrate ethyl acetate hemisolvate |
|---|---|
| Chemical name | 4-(3-{3-[(2,4-Dichlorophenyl)methyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl}-2-hydroxypropyl)-1-phenylpiperazine-1,4-diium dichloride monohydrate ethyl acetate hemisolvate |
| Formula | C27 H38 Cl4 N4 O5 |
| Calculated formula | C25 H34 Cl4 N4 O4 |
| SMILES | Clc1c(CN2C(=O)N(C(C2=O)(C)C)CC(O)C[NH+]2CC[NH+](CC2)c2ccccc2)ccc(Cl)c1.O.[Cl-].[Cl-] |
| 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 | 6.8758 ± 0.0001 Å |
| b | 11.5636 ± 0.0001 Å |
| c | 20.2149 ± 0.0002 Å |
| α | 88.668 ± 0.001° |
| β | 82.257 ± 0.001° |
| γ | 74.113 ± 0.001° |
| Cell volume | 1531.62 ± 0.03 Å3 |
| Cell temperature | 100.02 ± 0.12 K |
| Ambient diffraction temperature | 100.02 ± 0.12 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.038 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2312806.cif 2312806.hkl |
| 299230 | 2025-04-09 | cif/ hkl/ Adding structures of 2312806, 2312807, 2312808, 2312809, 2312810, 2312811 via cif-deposit CGI script. |
2312806.cif 2312806.hkl |
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Users of the data should acknowledge the original authors of the
structural data.