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Information card for entry 1554521
Preview
| Coordinates | 1554521.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H23 N2 O3 P |
|---|---|
| Calculated formula | C20 H23 N2 O3 P |
| SMILES | P(=O)(OCC)(OCC)c1c2ccccc2c(Nc2ccccc2)nc1C |
| 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 | 9.115 ± 0.003 Å |
| b | 9.448 ± 0.002 Å |
| c | 11.944 ± 0.003 Å |
| α | 101.46 ± 0.02° |
| β | 91.031 ± 0.006° |
| γ | 106.62 ± 0.007° |
| Cell volume | 962.9 ± 0.5 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0985 |
| Residual factor for significantly intense reflections | 0.0841 |
| Weighted residual factors for significantly intense reflections | 0.2742 |
| Weighted residual factors for all reflections included in the refinement | 0.2831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.17 |
| 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. |
1554521.cif |
| 237309 | 2019-11-24 | cif/ Adding structures of 1554521, 1554522 via cif-deposit CGI script. |
1554521.cif |
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Users of the data should acknowledge the original authors of the
structural data.