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Information card for entry 4036500
Preview
| Coordinates | 4036500.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H17 N3 O3 |
|---|---|
| Calculated formula | C24 H17 N3 O3 |
| SMILES | O=C(Nc1c2ncccc2ccc1)/C=C(\c1cc(N(=O)=O)ccc1)c1ccccc1 |
| Title of publication | Pd(OAc)2-Catalyzed, AgOAc-Promoted Z Selective Directed β-Arylation of Acrylamide Systems and Stereoselective Construction of Z-Cinnamamide Scaffolds. |
| Authors of publication | Parella, Ramarao; Babu, Srinivasarao Arulananda |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 24 |
| Pages of publication | 12379 - 12396 |
| a | 6.1038 ± 0.0009 Å |
| b | 16.2799 ± 0.0019 Å |
| c | 19.802 ± 0.003 Å |
| α | 86.77 ± 0.011° |
| β | 89.29 ± 0.014° |
| γ | 80.555 ± 0.017° |
| Cell volume | 1937.9 ± 0.5 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1731 |
| Residual factor for significantly intense reflections | 0.1155 |
| Weighted residual factors for significantly intense reflections | 0.3524 |
| Weighted residual factors for all reflections included in the refinement | 0.4024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.163 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4036500.cif |
| 234780 | 2019-11-23 | cif/ Adding structures of 4036500 via cif-deposit CGI script. |
4036500.cif |
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Users of the data should acknowledge the original authors of the
structural data.