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Information card for entry 2311969
Preview
| Coordinates | 2311969.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-[(<i>Z</i>)-4-(4-Chlorobenzylidene)-5-oxo-3,4-dihydro-1<i>H</i>-imidazol-2-yl]-1-(2-hydroxyethyl)piperazin-1-ium pyridine-2-carboxylate |
|---|---|
| Formula | C22 H24 Cl N5 O4 |
| Calculated formula | C22 H24 Cl N5 O4 |
| SMILES | c1cc(ccc1/C=C/1N=C(NC1=O)N1CC[NH+](CC1)CCO)Cl.c1cccnc1C(=O)[O-] |
| Title of publication | Conformational study of (Z)-5-(4-chlorobenzylidene)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-imidazol-4(5H)-one in different environments: insight into the structural properties of bacterial efflux pump inhibitors. |
| Authors of publication | Żesławska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 12 |
| Pages of publication | 1151 - 1157 |
| a | 22.622 ± 0.0004 Å |
| b | 7.1937 ± 0.0002 Å |
| c | 13.5315 ± 0.0007 Å |
| α | 90° |
| β | 103.499 ± 0.002° |
| γ | 90° |
| Cell volume | 2141.23 ± 0.13 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.064 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311969.cif |
| 246192 | 2019-12-26 | cif/ Adding structures of 2311969, 2311970 via cif-deposit CGI script. |
2311969.cif |
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Users of the data should acknowledge the original authors of the
structural data.