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Information card for entry 1517507
Preview
| Coordinates | 1517507.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H32 N2 O4 S2 |
|---|---|
| Calculated formula | C32 H32 N2 O4 S2 |
| SMILES | N1(c2ccccc2CC[C@H]1[C@@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C |
| Title of publication | Ring-opening and -expansion of 2,2'-biaziridine: access to diverse enantiopure linear and bicyclic vicinal diamines. |
| Authors of publication | Bailey, Stephen J.; Wales, Steven M.; Willis, Anthony C.; Keller, Paul A. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 16 |
| Pages of publication | 4344 - 4347 |
| a | 7.5629 ± 0.0002 Å |
| b | 23.846 ± 0.0005 Å |
| c | 7.9703 ± 0.0001 Å |
| α | 90° |
| β | 92.1068 ± 0.0012° |
| γ | 90° |
| Cell volume | 1436.43 ± 0.05 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 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 | 0.0549 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for all reflections | 0.0843 |
| Weighted residual factors for significantly intense reflections | 0.0779 |
| Weighted residual factors for all reflections included in the refinement | 0.0843 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1517507.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1517507.cif |
| 122809 | 2014-09-06 | cif/ Adding structures of 1517507 via cif-deposit CGI script. |
1517507.cif |
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Users of the data should acknowledge the original authors of the
structural data.