Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1547727
Preview
Coordinates | 1547727.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1-(4-methoxyphenyl)-2,3,6-trimethylpiperidin-1-ium chloride |
---|---|
Formula | C15 H24 Cl N O |
Calculated formula | C15 H24 Cl N O |
SMILES | [Cl-].[Cl-].O(C)c1ccc([NH+]2[C@@H](C)CC[C@H](C)[C@@H]2C)cc1.O(C)c1ccc([NH+]2[C@H](C)CC[C@@H](C)[C@H]2C)cc1 |
Title of publication | In Situ Generation of a Regio- and Diastereoselective Hydroaminoalkylation Catalyst Using Commercially Available Starting Materials. |
Authors of publication | Edwards, Peter M.; Schafer, Laurel L. |
Journal of publication | Organic letters |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 21 |
Pages of publication | 5720 - 5723 |
a | 21.142 ± 0.004 Å |
b | 9.442 ± 0.002 Å |
c | 14.826 ± 0.003 Å |
α | 90 ± 0.03° |
β | 90 ± 0.03° |
γ | 90 ± 0.03° |
Cell volume | 2959.6 ± 1 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 5 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0498 |
Residual factor for significantly intense reflections | 0.0354 |
Weighted residual factors for significantly intense reflections | 0.0676 |
Weighted residual factors for all reflections included in the refinement | 0.073 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
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/1547727.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.