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Information card for entry 7155324
Preview
| Coordinates | 7155324.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 13-(tert-butylamino)-5,6-dihydropyrido[2',1':2,3]imidazo[5,1-a]isoquinolin-7-ium bromide |
|---|---|
| Formula | C19 H22 Br N3 |
| Calculated formula | C19 H22 Br N3 |
| SMILES | [Br-].n12c(NC(C)(C)C)c3[n+](c1cccc2)CCc1c3cccc1 |
| Title of publication | A metal-free cyclic iminium induced one-pot double annulation cascade: access to dihydroisoquinolinium (DHIQ) salts. |
| Authors of publication | Sagar, A.; Nagarjuna Babu, Venkata; Shinde, Anand H.; Sharada, Duddu S. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 44 |
| Pages of publication | 10366 - 10370 |
| a | 9.8675 ± 0.0005 Å |
| b | 10.2949 ± 0.0005 Å |
| c | 11.0351 ± 0.0006 Å |
| α | 117.594 ± 0.005° |
| β | 105.751 ± 0.005° |
| γ | 97.854 ± 0.004° |
| Cell volume | 909.82 ± 0.11 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 | 0.0396 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.0939 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190261 (current) | 2017-01-09 | cif/ Updating files of 7155324 Original log message: Adding full bibliography for 7155324.cif. |
7155324.cif |
| 187418 | 2016-10-19 | cif/ Adding structures of 7155324 via cif-deposit CGI script. |
7155324.cif |
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Users of the data should acknowledge the original authors of the
structural data.