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Information card for entry 4123137
Preview
| Coordinates | 4123137.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H27 N3 O2 Pd |
|---|---|
| Calculated formula | C26 H27 N3 O2 Pd |
| SMILES | [Pd]12([n]3cccc4c3c(N1C(=O)c1c2c(OC)ccc1C1CCC(CC1)C)ccc4)[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 | 7.315 ± 0.003 Å |
| b | 12.298 ± 0.005 Å |
| c | 12.636 ± 0.005 Å |
| α | 86.709 ± 0.007° |
| β | 78.617 ± 0.007° |
| γ | 84.082 ± 0.007° |
| Cell volume | 1107.6 ± 0.8 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.1533 |
| Residual factor for significantly intense reflections | 0.0967 |
| Weighted residual factors for significantly intense reflections | 0.1974 |
| Weighted residual factors for all reflections included in the refinement | 0.2263 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| 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. |
4123137.cif |
| 130664 | 2015-02-04 | cif/ Updating files of 4123135, 4123136, 4123137 Original log message: Adding full bibliography for 4123135--4123137.cif. |
4123137.cif |
| 128930 | 2014-12-21 | cif/ Adding structures of 4123137 via cif-deposit CGI script. |
4123137.cif |
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Users of the data should acknowledge the original authors of the
structural data.