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Information card for entry 2311124
Preview
| Coordinates | 2311124.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-[Amino(3-methylphenyl)methylidene]-2-(3-methylphenyl)-1<i>H</i>-imidazol- 5(4<i>H</i>)-one ethanol hemisolvate |
|---|---|
| Formula | C19 H20 N3 O1.5 |
| Calculated formula | C19 H20 N3 O1.5 |
| SMILES | O=C1NC(=N/C1=C(N)\c1cc(ccc1)C)c1cc(ccc1)C.OCC |
| Title of publication | 4-[Amino-(3-methyl-phen-yl)methyl-idene]-2-(3-methyl-phen-yl)-1H-imidazol-5(4H)-one ethanol hemisolvate. |
| Authors of publication | Prabhuswamy, M.; Madan Kumar, S.; Muneer, C. P.; Shafi, P. M.; Lokanath, N. K. |
| Journal of publication | Acta crystallographica. Section E, Structure reports online |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | Pt 2 |
| Pages of publication | o174 |
| a | 8.227 ± 0.004 Å |
| b | 13.505 ± 0.007 Å |
| c | 16.044 ± 0.008 Å |
| α | 87.451 ± 0.008° |
| β | 78.869 ± 0.009° |
| γ | 80.241 ± 0.009° |
| Cell volume | 1723.6 ± 1.5 Å3 |
| Cell temperature | 300 K |
| Ambient diffraction temperature | 300 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1002 |
| Residual factor for significantly intense reflections | 0.0704 |
| Weighted residual factors for significantly intense reflections | 0.1976 |
| Weighted residual factors for all reflections included in the refinement | 0.2268 |
| 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. |
2311124.cif |
| 245596 | 2019-12-25 | cif/ Adding structures of 2311124 via cif-deposit CGI script. |
2311124.cif |
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Users of the data should acknowledge the original authors of the
structural data.