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Information card for entry 7155003
Preview
| Coordinates | 7155003.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-Bromo-9,10-dimethyl-6,17c-dihydro-5H-indazolo[2,3-a]isoquinolino[1,2-c]quinoxaline |
|---|---|
| Formula | C24 H20 Br N3 |
| Calculated formula | C24 H20 Br N3 |
| SMILES | Brc1ccc2c(c1)C1N(CC2)c2c(n3nc4c(c13)cccc4)cc(c(c2)C)C |
| Title of publication | BF3·OEt2 mediated metal-free one-pot sequential multiple annulation cascade (SMAC) synthesis of complex and diverse tetrahydroisoquinoline fused hybrid molecules. |
| Authors of publication | Shinde, Anand H.; Vidyacharan, Shinde; Sharada, Duddu S. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 3207 - 3211 |
| a | 10.1488 ± 0.0005 Å |
| b | 17.0478 ± 0.0004 Å |
| c | 12.052 ± 0.0004 Å |
| α | 90° |
| β | 113.032 ± 0.005° |
| γ | 90° |
| Cell volume | 1918.96 ± 0.14 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.066179 |
| Residual factor for significantly intense reflections | 0.05177 |
| Weighted residual factors for all reflections included in the refinement | 0.15219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04853 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155003.cif |
| 181786 | 2016-04-05 | cif/ Updating files of 7155003 Original log message: Adding full bibliography for 7155003.cif. |
7155003.cif |
| 177278 | 2016-03-04 | cif/ Adding structures of 7155003 via cif-deposit CGI script. |
7155003.cif |
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Users of the data should acknowledge the original authors of the
structural data.