Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1503168
Preview
Coordinates | 1503168.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H24 N2 O4 |
---|---|
Calculated formula | C24 H24 N2 O4 |
SMILES | N1(c2ccccc2)C(=O)[C@@H]2[C@H](C1=O)[C@@H](N[C@]2(CC=C)C(=O)OCC)c1ccccc1.N1(c2ccccc2)C(=O)[C@H]2[C@@H](C1=O)[C@H](N[C@@]2(CC=C)C(=O)OCC)c1ccccc1 |
Title of publication | Development of a 2-aza-Cope-[3 + 2] dipolar cycloaddition strategy for the synthesis of quaternary proline scaffolds. |
Authors of publication | McCormack, Michael P.; Shalumova, Tamila; Tanski, Joseph M.; Waters, Stephen P. |
Journal of publication | Organic letters |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 17 |
Pages of publication | 3906 - 3909 |
a | 9.941 ± 0.003 Å |
b | 10.774 ± 0.003 Å |
c | 11.867 ± 0.003 Å |
α | 77.103 ± 0.003° |
β | 66.061 ± 0.003° |
γ | 65.409 ± 0.003° |
Cell volume | 1054 ± 0.5 Å3 |
Cell temperature | 125 ± 2 K |
Ambient diffraction temperature | 125 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0405 |
Residual factor for significantly intense reflections | 0.0343 |
Weighted residual factors for significantly intense reflections | 0.0829 |
Weighted residual factors for all reflections included in the refinement | 0.0869 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
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/1503168.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.