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Information card for entry 2311970
Preview
| Coordinates | 2311970.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 2-(4-nitrophenyl)acetate |
|---|---|
| Formula | C24 H26 Cl N5 O6 |
| Calculated formula | C24 H26 Cl N5 O6 |
| 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 | 7.8667 ± 0.0004 Å |
| b | 11.9015 ± 0.0007 Å |
| c | 14.4406 ± 0.0009 Å |
| α | 66.859 ± 0.006° |
| β | 85.085 ± 0.004° |
| γ | 81.332 ± 0.005° |
| Cell volume | 1228.51 ± 0.13 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.0906 |
| Residual factor for significantly intense reflections | 0.0675 |
| Weighted residual factors for significantly intense reflections | 0.1888 |
| Weighted residual factors for all reflections included in the refinement | 0.2227 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2311970.cif |
| 246192 | 2019-12-26 | cif/ Adding structures of 2311969, 2311970 via cif-deposit CGI script. |
2311970.cif |
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Users of the data should acknowledge the original authors of the
structural data.