Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4106307
Preview
Coordinates | 4106307.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C45 H55 Cl3 N2 O3 Pd |
---|---|
Calculated formula | C45 H55 Cl3 N2 O3 Pd |
SMILES | [Pd]1([OH]c2c(c3c1cccc3)cccc2)(OC(=O)C(C)(C)C)=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.ClC(Cl)Cl |
Title of publication | Synthesis of Dibenzofurans via Palladium-Catalyzed Phenol-Directed C-H Activation/C-O Cyclization |
Authors of publication | Bin Xiao; Tian-Jun Gong; Zhao-Jing Liu; Jing-Hui Liu; Dong-Fen Luo; Jun Xu; Lei Liu |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 9250 - 9253 |
a | 10.059 ± 0.0001 Å |
b | 18.4839 ± 0.0002 Å |
c | 23.6246 ± 0.0002 Å |
α | 90° |
β | 93.024 ± 0.001° |
γ | 90° |
Cell volume | 4386.39 ± 0.07 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0387 |
Residual factor for significantly intense reflections | 0.0318 |
Weighted residual factors for significantly intense reflections | 0.0893 |
Weighted residual factors for all reflections included in the refinement | 0.0915 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
Diffraction radiation wavelength | 1.54184 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/4106307.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.