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Information card for entry 4066969
Preview
| Coordinates | 4066969.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H33 F3 N2 O3 S |
|---|---|
| Calculated formula | C27 H33 F3 N2 O3 S |
| SMILES | c12c(cccc1)CC([NH+]=C([C@@H]1[C@H]2[C@@H]2C[C@H]1CC2)Nc1c(cccc1C)C)(C)C.C(F)(F)(F)S(=O)(=O)[O-].c12c(cccc1)CC([NH+]=C([C@H]1[C@@H]2[C@H]2C[C@@H]1CC2)Nc1c(cccc1C)C)(C)C.C(F)(F)(F)S(=O)(=O)[O-] |
| 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 | 9.6895 ± 0.0008 Å |
| b | 10.3646 ± 0.0008 Å |
| c | 13.2662 ± 0.0012 Å |
| α | 90.106 ± 0.002° |
| β | 106.203 ± 0.002° |
| γ | 103.98 ± 0.002° |
| Cell volume | 1238.05 ± 0.18 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 | 0.0437 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
4066969.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066969.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066969.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. |
4066969.cif |
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Users of the data should acknowledge the original authors of the
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