Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4121940
Preview
Coordinates | 4121940.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H22 Cl N O3 |
---|---|
Calculated formula | C24 H22 Cl N O3 |
SMILES | c1(ccc(cc1)[C@@H]1[C@H]2C[C@@H]([C@@H](N1)C(=O)OC)C(=CC=C2)C(=O)c1ccccc1)Cl |
Title of publication | Catalytic asymmetric 1,3-dipolar [3 + 6] cycloaddition of azomethine ylides with 2-acyl cycloheptatrienes: efficient construction of bridged heterocycles bearing piperidine moiety. |
Authors of publication | Li, Qing-Hua; Wei, Liang; Wang, Chun-Jiang |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 24 |
Pages of publication | 8685 - 8692 |
a | 6.3819 ± 0.0013 Å |
b | 9.1034 ± 0.0018 Å |
c | 9.7642 ± 0.0019 Å |
α | 108.882 ± 0.003° |
β | 103.887 ± 0.003° |
γ | 95.759 ± 0.003° |
Cell volume | 511.18 ± 0.18 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0375 |
Residual factor for significantly intense reflections | 0.0334 |
Weighted residual factors for significantly intense reflections | 0.0839 |
Weighted residual factors for all reflections included in the refinement | 0.0881 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4121940.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.