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Information card for entry 1529257
Preview
| Coordinates | 1529257.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H20 N2 O5 S |
|---|---|
| Calculated formula | C19 H20 N2 O5 S |
| SMILES | S(=O)(=O)(N1CC[C@@H](C1=O)[C@H](CN(=O)=O)c1ccccc1)c1ccc(C)cc1 |
| Title of publication | An Efficient One-Pot Approach to the Construction of Chiral Nitrogen-Containing Heterocycles under Mild Conditions. |
| Authors of publication | Feng, Huan-Xi; Tan, Rui; Liu, Yan-Kai |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 15 |
| Pages of publication | 3794 - 3797 |
| a | 11.1369 ± 0.0006 Å |
| b | 12.7954 ± 0.0006 Å |
| c | 13.7775 ± 0.0006 Å |
| α | 90° |
| β | 105.869 ± 0.005° |
| γ | 90° |
| Cell volume | 1888.49 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.07 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1288 |
| Weighted residual factors for all reflections included in the refinement | 0.1436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1529257.cif |
| 182022 | 2016-04-12 | cif/1 Fixing some Z values and formulae |
1529257.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529257.cif |
| 154772 | 2015-09-06 | cif/ Updating files of 1529257 Original log message: Adding full bibliography for 1529257.cif. |
1529257.cif |
| 152442 | 2015-07-23 | cif/ Adding structures of 1529257 via cif-deposit CGI script. |
1529257.cif |
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Users of the data should acknowledge the original authors of the
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