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Information card for entry 2242833
Preview
| Coordinates | 2242833.cif |
|---|---|
| Structure factors | 2242833.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(4-Hydroxybenzyl)-2-(4-hydroxyphenyl)-5,6-dimethyl-1<i>H</i>-benzimidazole acetone disolvate |
|---|---|
| Formula | C28 H32 N2 O4 |
| Calculated formula | C28 H32 N2 O4 |
| SMILES | Oc1ccc(c2n(c3c(n2)cc(c(c3)C)C)Cc2ccc(O)cc2)cc1.O=C(C)C.O=C(C)C |
| Title of publication | Intermolecular interactions in a phenol-substituted benzimidazole |
| Authors of publication | Geiger, David K.; Geiger, H. Cristina; Moore, Shawn M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| Pages of publication | 272 - 276 |
| a | 5.7307 ± 0.0006 Å |
| b | 19.733 ± 0.002 Å |
| c | 22.436 ± 0.003 Å |
| α | 90° |
| β | 92.4 ± 0.004° |
| γ | 90° |
| Cell volume | 2534.9 ± 0.5 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0858 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1695 |
| Weighted residual factors for all reflections included in the refinement | 0.1945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242833.cif 2242833.hkl |
| 213388 | 2019-01-30 | cif/ hkl/ Adding structures of 2242833 via cif-deposit CGI script. |
2242833.cif 2242833.hkl |
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Users of the data should acknowledge the original authors of the
structural data.