Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4066964
Preview
| Coordinates | 4066964.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19.33 H33.67 Cl1.67 N2 O2 Pd |
|---|---|
| Calculated formula | C19.3333 H33.6667 Cl1.66667 N2 O2 Pd |
| SMILES | [Pd]1(Cl)([NH2]C(Cc2c(CC1C(=O)OCC)cccc2)(C)C)[NH](CC)CC.C(Cl)Cl |
| Title of publication | Eight-Membered Palladacycles Derived from the Insertion of Olefins into the Pd−C Bond of Ortho-Palladated Pharmaceuticals Phenethylamine and Phentermine. Synthesis of Stable Heck-Type Intermediates Containing Accessible β-Hydrogens and Its Use in the Synthesis of 2-Styrylphenethylamines, Tetrahydroisoquinolines, and Eight-Membered Cyclic Amidines† |
| Authors of publication | Vicente, José; Saura-Llamas, Isabel; García-López, José-Antonio; Bautista, Delia |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 19 |
| Pages of publication | 4320 |
| a | 11.1431 ± 0.0005 Å |
| b | 18.3285 ± 0.0008 Å |
| c | 18.4872 ± 0.0008 Å |
| α | 60.82 ± 0.002° |
| β | 88.523 ± 0.002° |
| γ | 89.449 ± 0.002° |
| Cell volume | 3295.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0364 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178561 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/69. |
4066964.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066964.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066964.cif |
| 34037 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066962, 4066963, 4066964, 4066965, 4066966, 4066967, 4066968, 4066969 via cif-deposit CGI script. |
4066964.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.