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Information card for entry 4125769
Preview
| Coordinates | 4125769.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H18 N2 O2 S |
|---|---|
| Calculated formula | C12 H18 N2 O2 S |
| SMILES | S(=O)(=O)(N=N(CC=C)(C)C)c1ccc(cc1)C |
| Title of publication | Functional-Group-Tolerant, Silver-Catalyzed N-N Bond Formation by Nitrene Transfer to Amines. |
| Authors of publication | Maestre, Lourdes; Dorel, Ruth; Pablo, Óscar; Escofet, Imma; Sameera, W. M. C.; Álvarez, Eleuterio; Maseras, Feliu; Díaz-Requejo, M Mar; Echavarren, Antonio M.; Pérez, Pedro J |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 6 |
| Pages of publication | 2216 - 2223 |
| a | 8.2085 ± 0.0005 Å |
| b | 23.7502 ± 0.0015 Å |
| c | 7.368 ± 0.0004 Å |
| α | 90° |
| β | 112.863 ± 0.001° |
| γ | 90° |
| Cell volume | 1323.57 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0843 |
| Residual factor for significantly intense reflections | 0.0779 |
| Weighted residual factors for significantly intense reflections | 0.1507 |
| Weighted residual factors for all reflections included in the refinement | 0.2083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4125769.cif |
| 193144 | 2017-03-04 | cif/ Adding structures of 4125769 via cif-deposit CGI script. |
4125769.cif |
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Users of the data should acknowledge the original authors of the
structural data.