Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1516469
Preview
Coordinates | 1516469.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | TA523c |
---|---|
Formula | C22 H34 N4 O4 Pd S |
Calculated formula | C22 H34 N4 O4 Pd S |
SMILES | [Pd]1(CC([C@@H](C(=O)OC)N1S(=O)(=O)c1ccccn1)(C)C)(C#[N]C(C)(C)C)C#[N]C(C)(C)C |
Title of publication | Experimental and computational studies on the mechanism of the Pd-catalyzed C(sp3)‒H γ-arylation of amino acid derivatives assisted by the 2-pyridylsulfonyl group |
Authors of publication | Poveda, Ana; Alonso, Inés; Fernández-Ibáñez, M. Ángeles |
Journal of publication | Chemical Science |
Year of publication | 2014 |
Journal volume | 5 |
Journal issue | 10 |
Pages of publication | 3873 |
a | 9.374 ± 0.0003 Å |
b | 14.5468 ± 0.0004 Å |
c | 19.7294 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2690.33 ± 0.13 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0201 |
Residual factor for significantly intense reflections | 0.018 |
Weighted residual factors for significantly intense reflections | 0.0462 |
Weighted residual factors for all reflections included in the refinement | 0.048 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
Diffraction radiation wavelength | 0.71073 Å |
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/1516469.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.