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Information card for entry 4082517
Preview
| Coordinates | 4082517.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H28 Br N O4 |
|---|---|
| Calculated formula | C26 H28 Br N O4 |
| SMILES | [Br-].c1(c(cc(c(c1)OC)OC)CC[NH3+])C(=C(C(=O)OC)\c1ccccc1)\c1ccccc1 |
| Title of publication | Reactivity of Eight-Membered Palladacycles Arising from Monoinsertion of Alkynes into the Pd‒C bond of Ortho-Palladated Phenethylamines toward Unsaturated Molecules. Synthesis of Dihydro-3-Benzazocinones, N7-amino Acids, N7-amino Esters, and 3-Benzazepines |
| Authors of publication | Oliva-Madrid, María-José; Garc\?ía-López, José-Antonio; Saura-Llamas, Isabel; Bautista, Delia; Vicente, José |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 1 |
| Pages of publication | 19 |
| a | 9.759 ± 0.0008 Å |
| b | 11.4931 ± 0.0009 Å |
| c | 11.6558 ± 0.0009 Å |
| α | 96.708 ± 0.002° |
| β | 94.319 ± 0.002° |
| γ | 112.951 ± 0.002° |
| Cell volume | 1185.11 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0388 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.0887 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178714 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/25. |
4082517.cif |
| 104427 | 2014-03-11 | cif/ Adding structures of 4082510, 4082511, 4082512, 4082513, 4082514, 4082515, 4082516, 4082517, 4082518, 4082519, 4082520, 4082521 via cif-deposit CGI script. |
4082517.cif |
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Users of the data should acknowledge the original authors of the
structural data.