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Information card for entry 1534112
Preview
| Coordinates | 1534112.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H21 N O5 S |
|---|---|
| Calculated formula | C21 H21 N O5 S |
| SMILES | S1(=O)(=O)N[C@](c2c1cccc2)(C(=O)OCC)[C@@H](C=C)C(=O)c1ccc(cc1)C |
| Title of publication | Highly Regio-, Diastereo-, and Enantioselective Mannich Reaction of Allylic Ketones and Cyclic Ketimines: Access to Chiral Benzosultam. |
| Authors of publication | Qiao, Baokun; Huang, Yin-Jun; Nie, Jing; Ma, Jun-An |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 18 |
| Pages of publication | 4608 - 4611 |
| a | 11.3632 ± 0.0014 Å |
| b | 11.802 ± 0.0015 Å |
| c | 15.831 ± 0.002 Å |
| α | 90° |
| β | 109.817 ± 0.002° |
| γ | 90° |
| Cell volume | 1997.3 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0436 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301778 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/53 Each referenced PubChem compound corresponds to the full crystal structure. |
1534112.cif |
| 182022 | 2016-04-12 | cif/1 Fixing some Z values and formulae |
1534112.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. |
1534112.cif |
| 160464 | 2015-10-06 | cif/ Adding structures of 1534112 via cif-deposit CGI script. |
1534112.cif |
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Users of the data should acknowledge the original authors of the
structural data.