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Information card for entry 1542535
Preview
| Coordinates | 1542535.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H10 F N O3 S |
|---|---|
| Calculated formula | C11 H10 F N O3 S |
| SMILES | S(=O)(=O)(N1C(=C)CCC1=O)c1ccc(F)cc1 |
| Title of publication | Opening the Way to Catalytic Aminopalladation/Proxicyclic Dehydropalladation: Access to Methylidene γ-Lactams. |
| Authors of publication | Lorion, Mélanie M; Duarte, Filipe J. S.; Calhorda, Maria José; Oble, Julie; Poli, Giovanni |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 5 |
| Pages of publication | 1020 |
| a | 5.1196 ± 0.0002 Å |
| b | 11.2852 ± 0.0005 Å |
| c | 18.9656 ± 0.0007 Å |
| α | 90° |
| β | 97.224 ± 0.003° |
| γ | 90° |
| Cell volume | 1087.05 ± 0.08 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 1 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 | 0.0478 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.0995 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542535.cif |
| 177459 | 2016-03-04 | cif/ Updating files of 1542535 Original log message: Adding full bibliography for 1542535.cif. |
1542535.cif |
| 176840 | 2016-02-24 | cif/ Adding structures of 1542535 via cif-deposit CGI script. |
1542535.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.