Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4123136
Preview
| Coordinates | 4123136.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H15 N3 O2 Pd |
|---|---|
| Calculated formula | C19 H15 N3 O2 Pd |
| SMILES | c1ccc2C=CCC3c2[n]1[Pd]1(c2c(C(=O)[N]=31)cc(cc2)OC)[N]#CC |
| Title of publication | Pd-Catalyzed Monoselective ortho-C-H Alkylation of N-Quinolyl Benzamides: Evidence for Stereoretentive Coupling of Secondary Alkyl Iodides. |
| Authors of publication | Zhang, Shu-Yu; Li, Qiong; He, Gang; Nack, William A.; Chen, Gong |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 1 |
| Pages of publication | 531 - 539 |
| a | 8.0734 ± 0.0018 Å |
| b | 13.099 ± 0.003 Å |
| c | 16.194 ± 0.004 Å |
| α | 90° |
| β | 101.739 ± 0.004° |
| γ | 90° |
| Cell volume | 1676.8 ± 0.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1253 |
| Residual factor for significantly intense reflections | 0.086 |
| Weighted residual factors for significantly intense reflections | 0.2049 |
| Weighted residual factors for all reflections included in the refinement | 0.2247 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179033 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/31. |
4123136.cif |
| 130664 | 2015-02-04 | cif/ Updating files of 4123135, 4123136, 4123137 Original log message: Adding full bibliography for 4123135--4123137.cif. |
4123136.cif |
| 128929 | 2014-12-21 | cif/ Adding structures of 4123136 via cif-deposit CGI script. |
4123136.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.