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Information card for entry 4131052
Preview
| Coordinates | 4131052.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H15 Cl F N O |
|---|---|
| Calculated formula | C22 H15 Cl F N O |
| SMILES | Cl/C(=C1\C(=O)N(c2c1cc(F)cc2)Cc1ccccc1)c1ccccc1 |
| Title of publication | Stereoselective Synthesis of Methylene Oxindoles via Palladium(II)-Catalyzed Intramolecular Cross-Coupling of Carbamoyl Chlorides. |
| Authors of publication | Le, Christine M.; Sperger, Theresa; Fu, Rui; Hou, Xiao; Lim, Yong Hwan; Schoenebeck, Franziska; Lautens, Mark |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 43 |
| Pages of publication | 14441 - 14448 |
| a | 9.412 ± 0.0007 Å |
| b | 10.3695 ± 0.0008 Å |
| c | 17.6799 ± 0.0011 Å |
| α | 90° |
| β | 98.188 ± 0.005° |
| γ | 90° |
| Cell volume | 1707.9 ± 0.2 Å3 |
| Cell temperature | 147 ± 2 K |
| Ambient diffraction temperature | 147 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0546 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.1032 |
| Weighted residual factors for all reflections included in the refinement | 0.1137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131052.cif |
| 241360 | 2019-11-25 | cif/ Adding structures of 4131052 via cif-deposit CGI script. |
4131052.cif |
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Users of the data should acknowledge the original authors of the
structural data.