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Information card for entry 1553788
Preview
| Coordinates | 1553788.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H21 N2 O2 P |
|---|---|
| Calculated formula | C28 H21 N2 O2 P |
| SMILES | c1(ccccc1)P(=O)(c1ccccc1)c1ccc(c2c1cccn2)NC(=O)c1ccccc1 |
| Title of publication | Merging photoredox catalysis with transition metal catalysis: site-selective C4 or C5-H phosphonation of 8-aminoquinoline amides |
| Authors of publication | Qiao, Huijie; Sun, Suyan; Zhang, Yue; Zhu, Hongmei; Yu, Xiaomeng; Yang, Fan; Wu, Yusheng; Li, Zhongxian; Wu, Yangjie |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2017 |
| Journal volume | 4 |
| Journal issue | 10 |
| Pages of publication | 1981 |
| a | 12.9056 ± 0.0003 Å |
| b | 8.981 ± 0.0002 Å |
| c | 20.4045 ± 0.0005 Å |
| α | 90° |
| β | 106.848 ± 0.003° |
| γ | 90° |
| Cell volume | 2263.48 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0506 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 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. |
1553788.cif |
| 236032 | 2019-11-24 | cif/ Adding structures of 1553788, 1553789, 1553790, 1553791 via cif-deposit CGI script. |
1553788.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.