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Information card for entry 4131053
Preview
| Coordinates | 4131053.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H12 Cl N O |
|---|---|
| Calculated formula | C16 H12 Cl N O |
| SMILES | Clc1c(c(=O)n(c2c1cccc2)C)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 | 12.0485 ± 0.0003 Å |
| b | 19.1202 ± 0.0005 Å |
| c | 5.4934 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1265.51 ± 0.05 Å3 |
| Cell temperature | 147 ± 2 K |
| Ambient diffraction temperature | 147 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0216 |
| Residual factor for significantly intense reflections | 0.0213 |
| Weighted residual factors for significantly intense reflections | 0.0553 |
| Weighted residual factors for all reflections included in the refinement | 0.0555 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| 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. |
4131053.cif |
| 241361 | 2019-11-25 | cif/ Adding structures of 4131053 via cif-deposit CGI script. |
4131053.cif |
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Users of the data should acknowledge the original authors of the
structural data.