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Information card for entry 1519388
Preview
| Coordinates | 1519388.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H25 N5 O2 |
|---|---|
| Calculated formula | C27 H25 N5 O2 |
| SMILES | O=C1N2[C@@H](C(=O)N([C@H]1Cc1ccccc1)C)C[C@]1(N=Nc3ccccc3)[C@H]2Nc2c1cccc2 |
| Title of publication | Enantioselective and diastereoselective azo-coupling/iminium-cyclizations: a unified strategy for the total syntheses of (−)-psychotriasine and (+)-pestalazine B |
| Authors of publication | Li, Qi; Xia, Tingting; Yao, Licheng; Deng, Haiteng; Liao, Xuebin |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 6 |
| Pages of publication | 3599 |
| a | 11.295 ± 0.005 Å |
| b | 12.39 ± 0.004 Å |
| c | 16.088 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2251.4 ± 1.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0602 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.0739 |
| Weighted residual factors for all reflections included in the refinement | 0.0849 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519388.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. |
1519388.cif |
| 138468 | 2015-06-07 | cif/ Updating files of 1519388 Original log message: Adding full bibliography for 1519388.cif. |
1519388.cif |
| 135788 | 2015-05-09 | cif/ Adding structures of 1519388 via cif-deposit CGI script. |
1519388.cif |
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Users of the data should acknowledge the original authors of the
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