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Information card for entry 4122546
Preview
| Coordinates | 4122546.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H19 N O2 S |
|---|---|
| Calculated formula | C17 H19 N O2 S |
| SMILES | S(=O)(=O)(NC1CCCc2ccccc12)c1ccc(cc1)C |
| Title of publication | A Versatile Tripodal Cu(I) Reagent for C-N Bond Construction via Nitrene-Transfer Chemistry: Catalytic Perspectives and Mechanistic Insights on C-H Aminations/Amidinations and Olefin Aziridinations. |
| Authors of publication | Bagchi, Vivek; Paraskevopoulou, Patrina; Das, Purak; Chi, Lingyu; Wang, Qiuwen; Choudhury, Amitava; Mathieson, Jennifer S.; Cronin, Leroy; Pardue, Daniel B.; Cundari, Thomas R.; Mitrikas, George; Sanakis, Yiannis; Stavropoulos, Pericles |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 32 |
| Pages of publication | 11362 - 11381 |
| a | 11.028 ± 0.002 Å |
| b | 11.747 ± 0.002 Å |
| c | 12.63 ± 0.003 Å |
| α | 90° |
| β | 101.991 ± 0.003° |
| γ | 90° |
| Cell volume | 1600.5 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.1455 |
| Residual factor for significantly intense reflections | 0.0965 |
| Weighted residual factors for significantly intense reflections | 0.1863 |
| Weighted residual factors for all reflections included in the refinement | 0.2064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.192 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179027 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/25. |
4122546.cif |
| 122757 | 2014-09-04 | cif/ Adding structures of 4122546 via cif-deposit CGI script. |
4122546.cif |
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Users of the data should acknowledge the original authors of the
structural data.