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Information card for entry 2108563
Preview
| Coordinates | 2108563.cif |
|---|---|
| Structure factors | 2108563.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C18 H14 Cl2 N2 O |
|---|---|
| Calculated formula | C18 H14 Cl2 N2 O |
| SMILES | Clc1ccc(c2nc(n(c2)CC(=O)c2ccc(Cl)cc2)C)cc1 |
| 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 | 11.351 ± 0.003 Å |
| b | 16.259 ± 0.006 Å |
| c | 9.589 ± 0.003 Å |
| α | 90° |
| β | 107.41 ± 0.03° |
| γ | 90° |
| Cell volume | 1688.6 ± 1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1764 |
| Residual factor for significantly intense reflections | 0.0757 |
| Weighted residual factors for significantly intense reflections | 0.1851 |
| Weighted residual factors for all reflections included in the refinement | 0.2316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2108563.cif 2108563.hkl |
| 242979 | 2019-11-26 | cif/ hkl/ Adding structures of 2108563, 2108564, 2108565 via cif-deposit CGI script. |
2108563.cif 2108563.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.