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Information card for entry 4118228
Preview
| Coordinates | 4118228.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H33 N O3 S |
|---|---|
| Calculated formula | C28 H33 N O3 S |
| SMILES | S(=O)(=O)(Nc1ccc(COC[C@H](C2CCCCC2)C)cc1)c1ccc(c2ccccc2)cc1 |
| Title of publication | Copper-Catalyzed Cross-Coupling of Nonactivated Secondary Alkyl Halides and Tosylates with Secondary Alkyl Grignard Reagents |
| Authors of publication | Chu-Ting Yang; Zhen-Qi Zhang; Jun Liang; Jing-Hui Liu; Xiao-Yu Lu; Huan-Huan Chen; Lei Liu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 11124 - 11127 |
| a | 5.9312 ± 0.0002 Å |
| b | 8.3499 ± 0.0005 Å |
| c | 25.2556 ± 0.0013 Å |
| α | 90° |
| β | 96.592 ± 0.004° |
| γ | 90° |
| Cell volume | 1242.51 ± 0.11 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0599 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1336 |
| Weighted residual factors for all reflections included in the refinement | 0.1468 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4118228.cif |
| 178953 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/82. |
4118228.cif |
| 75751 | 2013-03-13 | cif/ Adding structures of 4118228 via cif-deposit CGI script. |
4118228.cif |
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Users of the data should acknowledge the original authors of the
structural data.