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Information card for entry 1554522
Preview
| Coordinates | 1554522.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H20 N O3 P |
|---|---|
| Calculated formula | C18 H20 N O3 P |
| SMILES | P(=O)(OCC)(OCC)c1c([nH]c2c1cccc2)c1ccccc1 |
| Title of publication | Highly selective C–H bond activation of N-arylbenzimidamide and divergent couplings with diazophosphonate compounds: a catalyst-controlled selective synthetic strategy for 3-phosphorylindoles and 4-phosphorylisoquinolines |
| Authors of publication | Yang, Qiaolan; Wu, Chenglin; Zhou, Jianhui; He, Guoxue; Liu, Hong; Zhou, Yu |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 393 |
| a | 7.6453 ± 0.0019 Å |
| b | 11.642 ± 0.003 Å |
| c | 9.808 ± 0.003 Å |
| α | 90° |
| β | 102.969 ± 0.008° |
| γ | 90° |
| Cell volume | 850.7 ± 0.4 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0904 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1416 |
| Weighted residual factors for all reflections included in the refinement | 0.1677 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.883 |
| 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. |
1554522.cif |
| 237309 | 2019-11-24 | cif/ Adding structures of 1554521, 1554522 via cif-deposit CGI script. |
1554522.cif |
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Users of the data should acknowledge the original authors of the
structural data.