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Information card for entry 1542539
Preview
| Coordinates | 1542539.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H27 N O7 S |
|---|---|
| Calculated formula | C26 H27 N O7 S |
| SMILES | S(=O)(=O)(N1[C@H](O[C@@H](c2ccccc2)C1(C(=O)OCC)C(=O)OCC)c1cc2c(cc1)cccc2)C |
| Title of publication | Asymmetric [3 + 2] cycloaddition of donor–acceptor aziridines with aldehydes via carbon–carbon bond cleavage |
| Authors of publication | Liao, Yuting; Liu, Xiaohua; Zhang, Yu; Xu, Yali; Xia, Yong; Lin, Lili; Feng, Xiaoming |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 6 |
| Pages of publication | 3775 |
| a | 11.1671 ± 0.0002 Å |
| b | 7.62443 ± 0.00014 Å |
| c | 14.6056 ± 0.0003 Å |
| α | 90° |
| β | 94.1026 ± 0.0019° |
| γ | 90° |
| Cell volume | 1240.37 ± 0.04 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.0534 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1353 |
| Weighted residual factors for all reflections included in the refinement | 0.1366 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1542539.cif |
| 185138 | 2016-08-07 | cif/ Updating files of 1542539 Original log message: Adding full bibliography for 1542539.cif. |
1542539.cif |
| 176846 | 2016-02-24 | cif/ Adding structures of 1542539 via cif-deposit CGI script. |
1542539.cif |
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Users of the data should acknowledge the original authors of the
structural data.