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Information card for entry 4026990
Preview
| Coordinates | 4026990.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H28 N2 O2 Pd |
|---|---|
| Calculated formula | C27 H28 N2 O2 Pd |
| SMILES | [Pd]12(c3c(C4=[N]2[C@H](CN4c2ccccc2)C(C)C)c2ccccc2cc3)OC(=CC(=[O]1)C)C |
| Title of publication | Palladacyclic Imidazoline-Naphthalene Complexes: Synthesis and Catalytic Performance in Pd(II)-Catalyzed Enantioselective Reactions of Allylic Trichloroacetimidates |
| Authors of publication | Jeffrey S. Cannon; James H. Frederich; Larry E. Overman |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 1939 - 1951 |
| a | 13.4182 ± 0.0009 Å |
| b | 5.8548 ± 0.0004 Å |
| c | 15.0836 ± 0.001 Å |
| α | 90° |
| β | 103.983 ± 0.0007° |
| γ | 90° |
| Cell volume | 1149.87 ± 0.13 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0239 |
| Residual factor for significantly intense reflections | 0.0231 |
| Weighted residual factors for significantly intense reflections | 0.0606 |
| Weighted residual factors for all reflections included in the refinement | 0.0613 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178448 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69. |
4026990.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4026990.cif |
| 81055 | 2013-04-13 | cif/ Adding structures of 4026990 via cif-deposit CGI script. |
4026990.cif |
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Users of the data should acknowledge the original authors of the
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