Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1557696
Preview
Coordinates | 1557696.cif |
---|---|
Original paper (by DOI) | HTML |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1557696.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.