Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4036785
Preview
Coordinates | 4036785.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H19 N O3 |
---|---|
Calculated formula | C12 H19 N O3 |
SMILES | O=C1N(CCC1)[C@H]([C@@H](CCC)C=C)C(=O)O.O=C1N(CCC1)[C@@H]([C@H](CCC)C=C)C(=O)O |
Title of publication | Synthesis of γ,δ-Unsaturated α-Aminoaldehydes Using a Copper-Catalyzed Vinylation Reaction Followed by a Claisen Rearrangement. |
Authors of publication | Ricard, Simon; Sanapo, Gabriel F.; Rahem, Neel; Daoust, Benoit |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 12 |
Pages of publication | 5066 - 5073 |
a | 5.7156 ± 0.0003 Å |
b | 11.8755 ± 0.0007 Å |
c | 18.0555 ± 0.001 Å |
α | 90° |
β | 92.991 ± 0.003° |
γ | 90° |
Cell volume | 1223.86 ± 0.12 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0537 |
Residual factor for significantly intense reflections | 0.0471 |
Weighted residual factors for significantly intense reflections | 0.1185 |
Weighted residual factors for all reflections included in the refinement | 0.1232 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
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/4036785.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.