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Information card for entry 1543780
Preview
| Coordinates | 1543780.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(4-methoxy-2,3-dimethylphenyl)-1H-benzo[d]imidazole, Water |
|---|---|
| Formula | C16 H17 N2 O1.5 |
| Calculated formula | C16 H17 N2 O1.5 |
| SMILES | O.c1cccc2c1nc(c1c(c(c(OC)cc1)C)C)[nH]2 |
| Title of publication | Accessing Benzimidazoles via a Ring Distortion Strategy: An Oxone Mediated Tandem Reaction of 2-Aminobenzylamines. |
| Authors of publication | Hati, Santanu; Kumar Dutta, Pratip; Dutta, Sanjay; Munshi, Parthapratim; Sen, Subhabrata |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 13 |
| Pages of publication | 3090 - 3093 |
| a | 12.441 ± 0.004 Å |
| b | 8.216 ± 0.002 Å |
| c | 26.04 ± 0.007 Å |
| α | 90° |
| β | 93.756 ± 0.009° |
| γ | 90° |
| Cell volume | 2656 ± 1.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.106 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.1357 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543780.cif |
| 194547 | 2017-03-27 | cif/1 Fixing some wrong Z values and formulae |
1543780.cif |
| 184870 | 2016-08-05 | cif/ Adding structures of 1543780 via cif-deposit CGI script. |
1543780.cif |
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Users of the data should acknowledge the original authors of the
structural data.