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Information card for entry 1553977
Preview
| Coordinates | 1553977.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H28 N O6 P S |
|---|---|
| Calculated formula | C34 H28 N O6 P S |
| SMILES | P(=O)(Oc1ccccc1)(Oc1ccccc1)[C@H](c1oc2ccccc2c1NS(=O)(=O)c1ccc(cc1)C)c1ccccc1 |
| Title of publication | Synthesis of chiral γ-aminophosphonates through the organocatalytic hydrophosphonylation of azadienes with phosphites |
| Authors of publication | Gu, Zheng; Zhou, Ji; Jiang, Guo-Fang; Zhou, Yong-Gui |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 7 |
| Pages of publication | 1148 |
| a | 11.9446 ± 0.0012 Å |
| b | 13.7058 ± 0.0014 Å |
| c | 19.238 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3149.5 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0462 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0789 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| 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 |
|---|---|---|---|
| 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. |
1553977.cif |
| 236229 | 2019-11-24 | cif/ Adding structures of 1553977 via cif-deposit CGI script. |
1553977.cif |
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Users of the data should acknowledge the original authors of the
structural data.