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Information card for entry 1558514
Preview
| Coordinates | 1558514.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Hydroxychloride of 4-(4-Bromophenyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline (4RS)-4 |
|---|---|
| Formula | C16 H17 Br Cl N |
| Calculated formula | C16 Br Cl N |
| SMILES | Brc1ccc(C2C[NH+](Cc3c2cccc3)C)cc1.[Cl-] |
| Title of publication | Resolution, Absolute Stereochemistry and Enantiospecificity of 4-(4-Bromophenyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline. The Crystal and Molecular Structures of the Racemic and 4R-Enantiomeric Hydrochloride Salt Forms |
| Authors of publication | Mondeshka, Diana; Stensland, Birgitta; Angelova, Ivanka; Ivanov, Chavdar B.; Atanasova, Ralitza |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1994 |
| Journal volume | 48 |
| Pages of publication | 689 - 698 |
| a | 10.754 ± 0.003 Å |
| b | 11.271 ± 0.002 Å |
| c | 12.459 ± 0.003 Å |
| α | 90° |
| β | 104.33 ± 0.02° |
| γ | 90° |
| Cell volume | 1463.1 ± 0.6 Å3 |
| Ambient diffraction temperature | 291 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.039 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254057 (current) | 2020-07-07 | cif/ Adding structures of 1558514 via cif-deposit CGI script. |
1558514.cif |
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