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Information card for entry 7154995
Preview
| Coordinates | 7154995.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H17 N O5 S |
|---|---|
| Calculated formula | C18 H17 N O5 S |
| SMILES | S(=O)(=O)(c1ccccc1)[C@]1(C(=O)CC1)[C@@H](c1ccccc1)CN(=O)=O |
| Title of publication | Deracemizing organocatalyzed Michael addition reactions of 2-(arylthio)cyclobutanones with β-nitrostyrenes. |
| Authors of publication | Luridiana, Alberto; Frongia, Angelo; Aitken, David J.; Guillot, Regis; Sarais, Giorgia; Secci, Francesco |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 13 |
| Pages of publication | 3394 - 3403 |
| a | 8.2474 ± 0.0005 Å |
| b | 11.1326 ± 0.0007 Å |
| c | 18.0136 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1653.92 ± 0.18 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0328 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0776 |
| Weighted residual factors for all reflections included in the refinement | 0.0797 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7154995.cif |
| 181781 | 2016-04-05 | cif/ Updating files of 7154995 Original log message: Adding full bibliography for 7154995.cif. |
7154995.cif |
| 177033 | 2016-02-27 | cif/ Adding structures of 7154995 via cif-deposit CGI script. |
7154995.cif |
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Users of the data should acknowledge the original authors of the
structural data.