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Information card for entry 4027216
Preview
| Coordinates | 4027216.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H20 O3 |
|---|---|
| Calculated formula | C12 H20 O3 |
| 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 | 7.2223 ± 0.0006 Å |
| b | 8.8729 ± 0.0007 Å |
| c | 10.2165 ± 0.0008 Å |
| α | 97.124 ± 0.007° |
| β | 97.815 ± 0.007° |
| γ | 106.878 ± 0.008° |
| Cell volume | 611.38 ± 0.09 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 | 0.0481 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027216.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. |
4027216.cif |
| 81288 | 2013-04-15 | cif/ Adding structures of 4027216 via cif-deposit CGI script. |
4027216.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.