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Information card for entry 1520634
Preview
| Coordinates | 1520634.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | KJE-831 |
|---|---|
| Formula | C22 H20 N2 O4 S2 |
| Calculated formula | C22 H20 N2 O4 S2 |
| SMILES | Cc1ccc(cc1)S(=O)(=O)/N=C(C(=O)c1ccccc1)/N=S(C)(c1ccccc1)=O |
| Title of publication | Synthesis of N-Imidoyl and N-Oxoimidoyl Sulfoximines from 1-Alkynes, N-Sulfonyl Azides, and Sulfoximines. |
| Authors of publication | Choi, Wonseok; Kim, Jaeeun; Ryu, Taekyu; Kim, Ki-Bbeum; Lee, Phil Ho |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 13 |
| Pages of publication | 3330 - 3333 |
| a | 9.0038 ± 0.0002 Å |
| b | 10.66 ± 0.0002 Å |
| c | 11.8108 ± 0.0003 Å |
| α | 75.2664 ± 0.0011° |
| β | 76.0323 ± 0.0011° |
| γ | 75.5364 ± 0.0011° |
| Cell volume | 1042.26 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1794 |
| Residual factor for significantly intense reflections | 0.128 |
| Weighted residual factors for significantly intense reflections | 0.3275 |
| Weighted residual factors for all reflections included in the refinement | 0.3916 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.344 |
| Diffraction radiation wavelength | 0.71073 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520634.cif |
| 140262 | 2015-07-05 | cif/ Updating files of 1520633, 1520634 Original log message: Adding full bibliography for 1520633--1520634.cif. |
1520634.cif |
| 139529 | 2015-06-24 | cif/ Adding structures of 1520634 via cif-deposit CGI script. |
1520634.cif |
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Users of the data should acknowledge the original authors of the
structural data.