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Information card for entry 4121758
Preview
| Coordinates | 4121758.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H29 Br I N O5 S |
|---|---|
| Calculated formula | C28 H29 Br I N O5 S |
| SMILES | [I+](c1c2cc(Br)ccc2n(c1C(=O)OCC)C)[c]1c(cc(cc1C)C)C.S(=O)(=O)(c1ccc(cc1)C)[O-] |
| Title of publication | Copper-Catalyzed Intermolecular C-H Amination of (Hetero)arenes via Transient Unsymmetrical λ(3)-Iodanes. |
| Authors of publication | Sokolovs, Igors; Lubriks, Dmitrijs; Suna, Edgars |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 19 |
| Pages of publication | 6920 - 6928 |
| a | 13.9499 ± 0.0005 Å |
| b | 13.1575 ± 0.0004 Å |
| c | 15.5683 ± 0.0007 Å |
| α | 90° |
| β | 104.197 ± 0.002° |
| γ | 90° |
| Cell volume | 2770.22 ± 0.18 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.124 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for all reflections | 0.128 |
| Weighted residual factors for significantly intense reflections | 0.114 |
| Weighted residual factors for all reflections included in the refinement | 0.114 |
| Goodness-of-fit parameter for all reflections | 1.094 |
| Goodness-of-fit parameter for significantly intense reflections | 1.133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4121758.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4121758.cif |
| 115834 | 2014-06-05 | cif/ Updating files of 4121758 Original log message: Adding full bibliography for 4121758.cif. |
4121758.cif |
| 112355 | 2014-05-01 | cif/ Adding structures of 4121758 via cif-deposit CGI script. |
4121758.cif |
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Users of the data should acknowledge the original authors of the
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