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Information card for entry 1520676
Preview
| Coordinates | 1520676.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (E)-3-(3-(2-(2-cyano-N-methylbenzamido)ethyl)phenyl)acrylic acid |
|---|---|
| Formula | C20 H18 N2 O3 |
| Calculated formula | C20 H18 N2 O3 |
| SMILES | O=C(N(C)CCc1cccc(c1)/C=C/C(=O)O)c1c(C#N)cccc1 |
| Title of publication | Pd(ii)-catalyzed remote regiodivergent ortho- and meta-C–H functionalizations of phenylethylamines |
| Authors of publication | Li, Shangda; Ji, Huafang; Cai, Lei; Li, Gang |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 5595 |
| a | 33.97 ± 0.016 Å |
| b | 6.299 ± 0.003 Å |
| c | 16.431 ± 0.008 Å |
| α | 90° |
| β | 92.257 ± 0.008° |
| γ | 90° |
| Cell volume | 3513 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0856 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1406 |
| Weighted residual factors for all reflections included in the refinement | 0.1579 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520676.cif |
| 170939 | 2015-12-09 | cif/ Updating files of 1520675, 1520676 Original log message: Adding full bibliography for 1520675--1520676.cif. |
1520676.cif |
| 139658 | 2015-06-26 | cif/ Adding structures of 1520675, 1520676 via cif-deposit CGI script. |
1520676.cif |
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Users of the data should acknowledge the original authors of the
structural data.