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Information card for entry 4120086
Preview
| Coordinates | 4120086.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H27 Cl3 N2 O5 S |
|---|---|
| Calculated formula | C31 H27 Cl3 N2 O5 S |
| SMILES | Clc1cc(ccc1)C(=O)N[C@]1(O[C@H](N(S(=O)(=O)c2ccc(cc2)C)C1=O)c1ccccc1)Cc1ccccc1.ClCCl |
| Title of publication | Organocatalytic Oxyamination of Azlactones: Kinetic Resolution of Oxaziridines and Asymmetric Synthesis of Oxazolin-4-ones |
| Authors of publication | Shunxi Dong; Xiaohua Liu; Yin Zhu; Peng He; Lili Lin; Xiaoming Feng |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 10026 - 10029 |
| a | 12.7726 ± 0.0006 Å |
| b | 9.604 ± 0.0003 Å |
| c | 12.9081 ± 0.0007 Å |
| α | 90° |
| β | 106.88 ± 0.005° |
| γ | 90° |
| Cell volume | 1515.19 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0702 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.0999 |
| Weighted residual factors for all reflections included in the refinement | 0.1135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.7107 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. |
4120086.cif |
| 178977 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/00. |
4120086.cif |
| 105626 | 2014-03-12 | cif/ Adding structures of 4120086 via cif-deposit CGI script. |
4120086.cif |
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Users of the data should acknowledge the original authors of the
structural data.