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Information card for entry 4121631
Preview
| Coordinates | 4121631.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H20 Br N O3 |
|---|---|
| Calculated formula | C24 H20 Br N O3 |
| SMILES | Brc1ccc(C(=O)N2[C@@](c3ccccc3)(c3ccccc3CC2)C(=O)OC)cc1 |
| Title of publication | Synthesis of 1,1-Disubstituted Tetrahydroisoquinolines by Lithiation and Substitution, with in Situ IR Spectroscopy and Configurational Stability Studies. |
| Authors of publication | Li, Xiabing; Coldham, Iain |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 15 |
| Pages of publication | 5551 |
| a | 7.354 ± 0.003 Å |
| b | 8.433 ± 0.003 Å |
| c | 9.291 ± 0.003 Å |
| α | 71.877 ± 0.007° |
| β | 79.797 ± 0.007° |
| γ | 69.628 ± 0.008° |
| Cell volume | 511.8 ± 0.3 Å3 |
| Cell temperature | 97 ± 2 K |
| Ambient diffraction temperature | 97 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0442 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1039 |
| Weighted residual factors for all reflections included in the refinement | 0.106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.925 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121631.cif |
| 179018 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16. |
4121631.cif |
| 110328 | 2014-04-18 | cif/ Updating files of 4121631 Original log message: Adding full bibliography for 4121631.cif. |
4121631.cif |
| 109135 | 2014-04-09 | cif/ Adding structures of 4121631 via cif-deposit CGI script. |
4121631.cif |
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Users of the data should acknowledge the original authors of the
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