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Information card for entry 4130854
Preview
| Coordinates | 4130854.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H14 N2 O2 S |
|---|---|
| Calculated formula | C12 H14 N2 O2 S |
| SMILES | C(=O)(Nc1nc2c(cccc2)s1)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 | 6.1687 ± 0.0002 Å |
| b | 22.867 ± 0.0008 Å |
| c | 8.7061 ± 0.0003 Å |
| α | 90° |
| β | 94.893 ± 0.002° |
| γ | 90° |
| Cell volume | 1223.6 ± 0.07 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 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 | 0.0978 |
| Residual factor for significantly intense reflections | 0.0668 |
| Weighted residual factors for significantly intense reflections | 0.1621 |
| Weighted residual factors for all reflections included in the refinement | 0.1746 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.144 |
| 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. |
4130854.cif |
| 241212 | 2019-11-25 | cif/ Adding structures of 4130854 via cif-deposit CGI script. |
4130854.cif |
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Users of the data should acknowledge the original authors of the
structural data.