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Information card for entry 4037050
Preview
| Coordinates | 4037050.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-[(Fluoro-2-benzothiazolylsulfonyl)-ethyl]-1-benzylpyrrolidine |
|---|---|
| Formula | C19 H19 F N2 O2 S2 |
| Calculated formula | C19 H19 F N2 O2 S2 |
| SMILES | S(=O)(=O)([C@H](F)[C@@H]1N(Cc2ccccc2)CCC1)c1sc2c(n1)cccc2.S(=O)(=O)([C@@H](F)[C@H]1N(Cc2ccccc2)CCC1)c1sc2c(n1)cccc2 |
| Title of publication | Access to Fluoropyrrolidines by Intramolecular Aza-Michael Addition Reaction. |
| Authors of publication | Le Guen, Clothilde; Tran Do, Minh-Loan; Chardon, Aurélien; Lebargy, Cyril; Lohier, Jean-François; Pfund, Emmanuel; Lequeux, Thierry |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 15 |
| Pages of publication | 6714 - 6720 |
| a | 12.6636 ± 0.0003 Å |
| b | 15.0363 ± 0.0003 Å |
| c | 10.1827 ± 0.0002 Å |
| α | 90° |
| β | 106.353 ± 0.001° |
| γ | 90° |
| Cell volume | 1860.49 ± 0.07 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0664 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1204 |
| Weighted residual factors for all reflections included in the refinement | 0.1376 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037050.cif |
| 235603 | 2019-11-23 | cif/ Adding structures of 4037050 via cif-deposit CGI script. |
4037050.cif |
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Users of the data should acknowledge the original authors of the
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