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Information card for entry 4024156
Preview
| Coordinates | 4024156.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | trans 5,6,7,8-tetrahydro-6,8-diphenylisoquinoline hydrochloride |
|---|---|
| Chemical name | trans 5,6,7,8-tetrahydro-6,8-diphenylisoquinoline hydrochloride |
| Formula | C21 H20 Cl N |
| Calculated formula | C21 H20 Cl N |
| SMILES | [Cl-].[nH+]1ccc2C[C@H](C[C@@H](c2c1)c1ccccc1)c1ccccc1.[Cl-].[nH+]1ccc2C[C@@H](C[C@H](c2c1)c1ccccc1)c1ccccc1 |
| Title of publication | Superacidic Activation of Quinoline and Isoquinoline; Their Reactions with Cyclohexane and Benzene |
| Authors of publication | Konstantin Yu. Koltunov; G.K. Surya Prakash; Golam Rasul; George A. Olah |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2007 |
| Journal volume | 72 |
| Pages of publication | 7394 - 7397 |
| a | 14.549 ± 0.002 Å |
| b | 8.871 ± 0.001 Å |
| c | 15.167 ± 0.003 Å |
| α | 90° |
| β | 118.49 ± 0.003° |
| γ | 90° |
| Cell volume | 1720.5 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.1734 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.1191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.797 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4024156.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4024156.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024156.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024156.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024156.cif |
| 823 | 2009-09-25 | cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications. |
4024156.cif |
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