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Information card for entry 4027217
Preview
| Coordinates | 4027217.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H36 O6 |
|---|---|
| Calculated formula | C22 H36 O6 |
| SMILES | [C@H]1(CC[C@@H]([C@@]1(O)C(=O)OC(C)C)C)/C=C/[C@@H]1[C@]([C@@H](CC1)C)(C(=O)OC(C)C)O.[C@]1([C@H](CC[C@H]1C)/C=C/[C@H]1[C@@]([C@H](CC1)C)(C(=O)OC(C)C)O)(O)C(=O)OC(C)C |
| Title of publication | Palladium(II)-Catalyzed Cycloisomerization of Substituted 1,5-Hexadienes: A Combined Experimental and Computational Study on an Open and an Interrupted Hydropalladation/Carbopalladation/β-Hydride Elimination (HCHe) Catalytic Cycle |
| Authors of publication | Björn Nelson; Sonja Herres-Pawlis; Wolf Hiller; Hans Preut; Carsten Strohmann; Martin Hiersemann |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 4980 - 4995 |
| a | 9.0823 ± 0.0009 Å |
| b | 11.2934 ± 0.0007 Å |
| c | 11.7674 ± 0.0016 Å |
| α | 87.965 ± 0.007° |
| β | 72.478 ± 0.01° |
| γ | 77.756 ± 0.007° |
| Cell volume | 1124.3 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1234 |
| Residual factor for significantly intense reflections | 0.0674 |
| Weighted residual factors for significantly intense reflections | 0.2488 |
| Weighted residual factors for all reflections included in the refinement | 0.258 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.181 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271679 (current) | 2022-01-02 | cif/4: Fixing some Z values and formulae |
4027217.cif |
| 178451 | 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 4/02/72. |
4027217.cif |
| 81289 | 2013-04-15 | cif/ Adding structures of 4027217 via cif-deposit CGI script. |
4027217.cif |
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Users of the data should acknowledge the original authors of the
structural data.