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Information card for entry 4037488
Preview
| Coordinates | 4037488.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H16 N2 O4 |
|---|---|
| Calculated formula | C16 H16 N2 O4 |
| SMILES | n1oc(C)cc1C(=O)NC/C=C/c1cc2OCCOc2cc1 |
| Title of publication | Pd(II)-Catalyzed, Picolinamide-Assisted, Z-Selective γ-Arylation of Allylamines To Construct Z-Cinnamylamines. |
| Authors of publication | Parella, Ramarao; Babu, Srinivasarao Arulananda |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 13 |
| Pages of publication | 6550 - 6567 |
| a | 9.8868 ± 0.0011 Å |
| b | 15.861 ± 0.002 Å |
| c | 18.957 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2972.7 ± 0.6 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1122 |
| Residual factor for significantly intense reflections | 0.0786 |
| Weighted residual factors for significantly intense reflections | 0.1664 |
| Weighted residual factors for all reflections included in the refinement | 0.1878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.174 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037488.cif |
| 236237 | 2019-11-24 | cif/ Adding structures of 4037488 via cif-deposit CGI script. |
4037488.cif |
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Users of the data should acknowledge the original authors of the
structural data.