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Information card for entry 1557696
Preview
| Coordinates | 1557696.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H26 N2 O |
|---|---|
| Calculated formula | C25 H26 N2 O |
| SMILES | O1CCN([C@@H]([C@@H](N=C(c2ccccc2)c2ccccc2)c2ccccc2)C1)C.O1CCN([C@H]([C@H](N=C(c2ccccc2)c2ccccc2)c2ccccc2)C1)C |
| Title of publication | Transition-metal-free C(sp3)–H/C(sp3)–H dehydrogenative coupling of saturated heterocycles with N-benzyl imines |
| Authors of publication | Liu, Zhengfen; Li, Minyan; Deng, Guogang; Wei, Wanshi; Feng, Ping; Zi, Quanxing; Li, Tiantian; Zhang, Hongbin; Yang, Xiaodong; Walsh, Patrick J. |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 29 |
| Pages of publication | 7619 - 7625 |
| a | 10.9067 ± 0.0003 Å |
| b | 9.988 ± 0.0003 Å |
| c | 18.4338 ± 0.0005 Å |
| α | 90° |
| β | 94.55 ± 0.001° |
| γ | 90° |
| Cell volume | 2001.78 ± 0.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0443 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1586 |
| Weighted residual factors for all reflections included in the refinement | 0.1627 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.397 |
| 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. |
1557696.cif |
| 257281 | 2020-10-06 | cif/ Updating files of 1557695, 1557696 Original log message: Adding full bibliography for 1557695--1557696.cif. |
1557696.cif |
| 254936 | 2020-08-06 | cif/ Updating files of 1557695, 1557696 Original log message: Adding full bibliography for 1557695--1557696.cif. |
1557696.cif |
| 249892 | 2020-04-01 | cif/ Adding structures of 1557695, 1557696 via cif-deposit CGI script. |
1557696.cif |
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Users of the data should acknowledge the original authors of the
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