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Information card for entry 4131051
Preview
| Coordinates | 4131051.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H23 N O S |
|---|---|
| Calculated formula | C29 H23 N O S |
| SMILES | S(/C(=C1/C(=O)N(c2c1cccc2)Cc1ccccc1)c1ccccc1)Cc1ccccc1 |
| 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 | 21.2078 ± 0.0016 Å |
| b | 5.8592 ± 0.0004 Å |
| c | 18.1652 ± 0.0013 Å |
| α | 90° |
| β | 100.455 ± 0.002° |
| γ | 90° |
| Cell volume | 2219.7 ± 0.3 Å3 |
| Cell temperature | 147 ± 2 K |
| Ambient diffraction temperature | 147 ± 2 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 | 0.0545 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4131051.cif |
| 241359 | 2019-11-25 | cif/ Adding structures of 4131051 via cif-deposit CGI script. |
4131051.cif |
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Users of the data should acknowledge the original authors of the
structural data.