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Information card for entry 4112417
Preview
| Coordinates | 4112417.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H36 Cl5 F3 N2 O Pd |
|---|---|
| Calculated formula | C25 H36 Cl5 F3 N2 O Pd |
| SMILES | [Pd]1(Cl)(O[C@@H](c2ccccc2)C(F)(F)F)[N]23CCCC[C@H]2[C@@H]2C[N]41CCCC[C@@H]4[C@H](C3)C2.ClCCl.ClCCl |
| Title of publication | An Experimentally Derived Model for Stereoselectivity in the Aerobic Oxidative Kinetic Resolution of Secondary Alcohols by (Sparteine)PdCl2 |
| Authors of publication | Raissa M. Trend; Brian M. Stoltz |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 4482 - 4483 |
| a | 14.8633 ± 0.0003 Å |
| b | 13.4427 ± 0.0003 Å |
| c | 15.0189 ± 0.0003 Å |
| α | 90° |
| β | 98.541 ± 0.001° |
| γ | 90° |
| Cell volume | 2967.54 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0826 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.0608 |
| Weighted residual factors for all reflections included in the refinement | 0.0669 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4112417.cif |
| 178895 | 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 4/11/24. |
4112417.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112417.cif |
| 64806 | 2012-08-24 | cif/ Adding structures of 4112417 via cif-deposit CGI script. |
4112417.cif |
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Users of the data should acknowledge the original authors of the
structural data.