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Information card for entry 1553570
Preview
| Coordinates | 1553570.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H23 N O3 |
|---|---|
| Calculated formula | C25 H23 N O3 |
| SMILES | O1C(=O)C(=C(Nc2ccc(cc2)C)C1)[C@@H](c1c(O)ccc(c1)C)c1ccccc1 |
| Title of publication | Catalytic asymmetric substitution of ortho-hydroxybenzyl alcohols with tetronic acid-derived enamines: enantioselective synthesis of tetronic acid-derived diarylmethanes |
| Authors of publication | Xu, Meng-Meng; Wang, Hai-Qing; Wan, Ying; He, Guofeng; Yan, Jingjing; Zhang, Shu; Wang, Shu-Liang; Shi, Feng |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2017 |
| Journal volume | 4 |
| Journal issue | 3 |
| Pages of publication | 358 |
| a | 8.4091 ± 0.0001 Å |
| b | 8.4091 ± 0.0001 Å |
| c | 29.3175 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2073.13 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 76 |
| Hermann-Mauguin space group symbol | P 41 |
| Hall space group symbol | P 4w |
| Residual factor for all reflections | 0.0591 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.1527 |
| Weighted residual factors for all reflections included in the refinement | 0.155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553570.cif |
| 235149 | 2019-11-23 | cif/ Adding structures of 1553570 via cif-deposit CGI script. |
1553570.cif |
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Users of the data should acknowledge the original authors of the
structural data.