Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4118543
Preview
| Coordinates | 4118543.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | RG3009 |
|---|---|
| Formula | C36 H52 F12 N2 O10 Pd3 |
| Calculated formula | C36 H52 F12 N2 O10 Pd3 |
| SMILES | C1[C@](C2=[N]([C@H](CO2)C(C)(C)C)[Pd]21[O]=C(C(F)(F)F)O[Pd]1([O]=C(C(F)(F)F)O2)OC(C(F)(F)F)=[O][Pd]2(C[C@](C3=[N]2[C@H](CO3)C(C)(C)C)(C(C)(C)C)C)[O]=C(C(F)(F)F)O1)(C(C)(C)C)C |
| Title of publication | Understanding Reactivity and Stereoselectivity in Palladium-Catalyzed Diastereoselective sp3 C-H Bond Activation: Intermediate Characterization and Computational Studies |
| Authors of publication | Ramesh Giri; Yu Lan; Peng Liu; K. N. Houk; Jin-Quan Yu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 14118 - 14126 |
| a | 12.0233 ± 0.0011 Å |
| b | 12.6775 ± 0.0012 Å |
| c | 35.975 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5483.5 ± 0.9 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0791 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1517 |
| Weighted residual factors for all reflections included in the refinement | 0.1687 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204147 (current) | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
4118543.cif |
| 178956 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/85. |
4118543.cif |
| 76083 | 2013-03-15 | cif/ Adding structures of 4118543 via cif-deposit CGI script. |
4118543.cif |
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.