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Information card for entry 2108565
Preview
| Coordinates | 2108565.cif |
|---|---|
| Structure factors | 2108565.hkl |
| Original paper (by DOI) | HTML |
| Formula | C18 H12 Cl4 N2 O |
|---|---|
| Calculated formula | C18 H12 Cl4 N2 O |
| SMILES | Clc1cc(Cl)c(cc1)c1nc(n(c1)CC(=O)c1c(Cl)cc(Cl)cc1)C |
| Title of publication | Intermolecular interaction energies and molecular conformations in <i>N</i>-substituted 4-aryl-2-methylimidazoles with promising <i>in vitro</i> antifungal activity |
| Authors of publication | Elejalde, Nerith-Rocio; Butassi, Estefanía; Zacchino, Susana; Macías, Mario A.; Portilla, Jaime |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 4.4932 ± 0.0005 Å |
| b | 10.9707 ± 0.0011 Å |
| c | 18.786 ± 0.002 Å |
| α | 76.483 ± 0.009° |
| β | 83.305 ± 0.009° |
| γ | 78.976 ± 0.009° |
| Cell volume | 881.25 ± 0.17 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 | 0.0728 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for significantly intense reflections | 0.1256 |
| Weighted residual factors for all reflections included in the refinement | 0.1416 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 242979 (current) | 2019-11-26 | cif/ hkl/ Adding structures of 2108563, 2108564, 2108565 via cif-deposit CGI script. |
2108565.cif 2108565.hkl |
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Users of the data should acknowledge the original authors of the
structural data.