Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4102614
Preview
Coordinates | 4102614.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H29 N O4 S |
---|---|
Calculated formula | C25 H29 N O4 S |
SMILES | O=C1[NH+]2CCC[C@H]3[C@@H]1[C@H](CC2)[C@H](C=C3)c1ccccc1.S(=O)(=O)([O-])c1ccc(cc1)C.O=C1[NH+]2CCC[C@@H]3[C@H]1[C@@H](CC2)[C@@H](C=C3)c1ccccc1.S(=O)(=O)([O-])c1ccc(cc1)C |
Title of publication | Structural Characterization of N-Protonated Amides: Regioselective N-Activation of Medium-Bridged Twisted Lactams |
Authors of publication | Michal Szostak; Lei Yao; Victor W. Day; Douglas R. Powell; Jeffrey Aubé |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2010 |
Journal volume | 132 |
Pages of publication | 8836 - 8837 |
a | 9.579 ± 0.003 Å |
b | 10.318 ± 0.003 Å |
c | 11.947 ± 0.003 Å |
α | 102.329 ± 0.006° |
β | 98.412 ± 0.006° |
γ | 97.361 ± 0.006° |
Cell volume | 1125.5 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0931 |
Residual factor for significantly intense reflections | 0.0829 |
Weighted residual factors for significantly intense reflections | 0.1871 |
Weighted residual factors for all reflections included in the refinement | 0.1925 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
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/4102614.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.