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Information card for entry 1542394
Preview
| Coordinates | 1542394.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | CI-759.F1 |
|---|---|
| Formula | C22 H27 N3 O S |
| Calculated formula | C22 H27 N3 O S |
| SMILES | C1[C@@](C)(c2ccc(cc2)C#N)N(CN1Cc1ccccc1)S(C(C)(C)C)=O |
| Title of publication | Asymmetric Synthesis of 1,2-Diamines bearing Tetrasubstituted Centers from Nonstabilized Azomethine Ylides and N-Sulfinylketimines under Brønsted Acid Catalysis. |
| Authors of publication | Izquierdo, Cristina; Esteban, Francisco; Ruano, José Luis García; Fraile, Alberto; Alemán, José |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 1 |
| Pages of publication | 92 - 95 |
| a | 6.2177 ± 0.0003 Å |
| b | 16.6885 ± 0.0007 Å |
| c | 41.8862 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4346.3 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.073 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1148 |
| Weighted residual factors for all reflections included in the refinement | 0.1379 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542394.cif |
| 175754 | 2016-02-04 | cif/ Adding structures of 1542394 via cif-deposit CGI script. |
1542394.cif |
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Users of the data should acknowledge the original authors of the
structural data.