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Information card for entry 1520302
Preview
| Coordinates | 1520302.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | syn-1,2-bis(5-bromo-2-hydroxyphenyl)-2-((diphenylmethylene)amino)ethyl acetate |
|---|---|
| Formula | C33 H31 Br2 N O6 |
| Calculated formula | C33 H31 Br2 N O6 |
| SMILES | Brc1cc([C@@H](N=C(c2ccccc2)c2ccccc2)[C@H](OC(=O)C)c2cc(Br)ccc2O)c(O)cc1.O(C(=O)C)CC.Brc1cc([C@H](N=C(c2ccccc2)c2ccccc2)[C@@H](OC(=O)C)c2cc(Br)ccc2O)c(O)cc1.O(C(=O)C)CC |
| Title of publication | Decarboxylative Generation of 2-Azaallyl Anions: 2-Iminoalcohols via a Decarboxylative Erlenmeyer Reaction. |
| Authors of publication | Tang, Shaojian; Park, Jong Yeun; Yeagley, Andrew A.; Sabat, Michal; Chruma, Jason J. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 9 |
| Pages of publication | 2042 - 2045 |
| a | 18.4779 ± 0.0014 Å |
| b | 9.1189 ± 0.0007 Å |
| c | 19.3437 ± 0.0015 Å |
| α | 90° |
| β | 109.352 ± 0.001° |
| γ | 90° |
| Cell volume | 3075.2 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1235 |
| Residual factor for significantly intense reflections | 0.0674 |
| Weighted residual factors for significantly intense reflections | 0.1479 |
| Weighted residual factors for all reflections included in the refinement | 0.1704 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520302.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1520302.cif |
| 138029 | 2015-06-05 | cif/ Adding structures of 1520302 via cif-deposit CGI script. |
1520302.cif |
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Users of the data should acknowledge the original authors of the
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