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Information card for entry 4121965
Preview
| Coordinates | 4121965.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H25 N O2 S |
|---|---|
| Calculated formula | C23 H25 N O2 S |
| SMILES | S(=O)(=O)(N[C@@H]([C@H](c1ccccc1)c1ccc(cc1)C)C)c1ccc(cc1)C.S(=O)(=O)(N[C@H]([C@H](c1ccc(cc1)C)c1ccccc1)C)c1ccc(C)cc1 |
| Title of publication | Pd/NHC-Catalyzed Enantiospecific and Regioselective Suzuki-Miyaura Arylation of 2-Arylaziridines: Synthesis of Enantioenriched 2-Arylphenethylamine Derivatives. |
| Authors of publication | Takeda, Youhei; Ikeda, Yuki; Kuroda, Akinobu; Tanaka, Shino; Minakata, Satoshi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 24 |
| Pages of publication | 8544 - 8547 |
| a | 9.86 ± 0.003 Å |
| b | 21.682 ± 0.006 Å |
| c | 28.601 ± 0.005 Å |
| α | 90° |
| β | 87.321 ± 0.014° |
| γ | 90° |
| Cell volume | 6108 ± 3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1758 |
| Residual factor for significantly intense reflections | 0.0875 |
| Weighted residual factors for significantly intense reflections | 0.1801 |
| Weighted residual factors for all reflections included in the refinement | 0.2234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121965.cif |
| 179021 | 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 4/12/19. |
4121965.cif |
| 119152 | 2014-07-05 | cif/ Updating files of 4121964, 4121965 Original log message: Adding full bibliography for 4121964--4121965.cif. |
4121965.cif |
| 115995 | 2014-06-06 | cif/ Adding structures of 4121965 via cif-deposit CGI script. |
4121965.cif |
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