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Information card for entry 4036501
Preview
| Coordinates | 4036501.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H12 F N3 O |
|---|---|
| Calculated formula | C17 H12 F N3 O |
| SMILES | c12c(cccc1cccn2)NC(=O)/C=C\c1cnc(cc1)F |
| 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 | 12.6317 ± 0.0013 Å |
| b | 15.1405 ± 0.0016 Å |
| c | 7.116 ± 0.0008 Å |
| α | 90° |
| β | 94.535 ± 0.005° |
| γ | 90° |
| Cell volume | 1356.7 ± 0.3 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1627 |
| Residual factor for significantly intense reflections | 0.094 |
| Weighted residual factors for significantly intense reflections | 0.2348 |
| Weighted residual factors for all reflections included in the refinement | 0.3668 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.182 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234781 (current) | 2019-11-23 | cif/ Adding structures of 4036501 via cif-deposit CGI script. |
4036501.cif |
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Users of the data should acknowledge the original authors of the
structural data.