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Information card for entry 2021313
Preview
| Coordinates | 2021313.cif |
|---|---|
| Structure factors | 2021313.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Methyl-4-phenyl-1<i>H</i>-imidazole |
|---|---|
| Formula | C10 H10 N2 |
| Calculated formula | C10 H10 N2 |
| SMILES | [nH]1c(c2ccccc2)cnc1C |
| Title of publication | Studies <i>via</i> X-ray analysis on intermolecular interactions and energy frameworks based on the effects of substituents of three 4-aryl-2-methyl-1<i>H</i>-imidazoles of different electronic nature and their <i>in vitro</i> antifungal evaluation |
| Authors of publication | Macías, Mario A.; Elejalde, Nerith-Rocio; Butassi, Estefanía; Zacchino, Susana; Portilla, Jaime |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 11 |
| a | 29.196 ± 0.004 Å |
| b | 29.196 ± 0.004 Å |
| c | 5.4212 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4002 ± 1.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0863 |
| Residual factor for significantly intense reflections | 0.0634 |
| Weighted residual factors for significantly intense reflections | 0.1823 |
| Weighted residual factors for all reflections included in the refinement | 0.2005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211629 (current) | 2018-10-25 | cif/ hkl/ Adding structures of 2021313, 2021314, 2021315 via cif-deposit CGI script. |
2021313.cif 2021313.hkl |
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Users of the data should acknowledge the original authors of the
structural data.