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Information card for entry 4082254
Preview
| Coordinates | 4082254.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | cmc0431a |
|---|---|
| Formula | C31 H31.5 Cl N O1.25 P Pd |
| Calculated formula | C31 H31.5 Cl N O1.25 P Pd |
| SMILES | [Pd]1(Cl)([N]2=C(OC[C@@H]2c2ccccc2)C(C1)(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O |
| Title of publication | Endo-Effect-Driven Regioselectivity in the Cyclopalladation of (S)-2-tert-Butyl-4-phenyl-2-oxazoline |
| Authors of publication | Mawo, Relindis Y.; Mustakim, Sheikh; Young, Jr., Victor G.; Hoffmann, Mark R.; Smoliakova, Irina P. |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 7 |
| Pages of publication | 1801 |
| a | 14.1594 ± 0.0015 Å |
| b | 20.725 ± 0.002 Å |
| c | 37.503 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11005 ± 2 Å3 |
| Cell temperature | 95 ± 1 K |
| Ambient diffraction temperature | 95 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.053 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0836 |
| Weighted residual factors for all reflections included in the refinement | 0.0877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.49594 Å |
| Duplicate of | 4072915 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178711 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/22. |
4082254.cif |
| 132544 | 2015-02-27 | cif/ (antanas@koala.ibt.lt) Adding '_cod_original_formula_sum', '_cod_original_formula_units_Z' and '_cod_original_formula_weight' tags and values to CIFs 4072915, 4082254. Also, marking 4082254 as a duplicate of 4072915. |
4082254.cif |
| 99254 | 2014-01-30 | cif/ Adding structures of 4082254 via cif-deposit CGI script. |
4082254.cif |
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Users of the data should acknowledge the original authors of the
structural data.