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Information card for entry 4130852
Preview
| Coordinates | 4130852.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H15 Cl N2 O3 |
|---|---|
| Calculated formula | C14 H15 Cl N2 O3 |
| SMILES | C(=O)(Nc1ccc2c(ccc(c2)Cl)n1=O)OC(C)(C)C |
| Title of publication | (NHC)Cu-Catalyzed Mild C-H Amidation of (Hetero)arenes with Deprotectable Carbamates: Scope and Mechanistic Studies. |
| Authors of publication | Xie, Weilong; Yoon, Jung Hee; Chang, Sukbok |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 38 |
| Pages of publication | 12605 - 12614 |
| a | 6.9147 ± 0.0002 Å |
| b | 7.9421 ± 0.0003 Å |
| c | 13.3691 ± 0.0004 Å |
| α | 97.113 ± 0.002° |
| β | 101.828 ± 0.002° |
| γ | 99.78 ± 0.002° |
| Cell volume | 698.52 ± 0.04 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0873 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.915 |
| 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. |
4130852.cif |
| 241210 | 2019-11-25 | cif/ Adding structures of 4130852 via cif-deposit CGI script. |
4130852.cif |
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Users of the data should acknowledge the original authors of the
structural data.