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Information card for entry 7222916
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| Coordinates | 7222916.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (S)-methyl 3-fluoro-2-oxopiperidine-3-carboxylate |
|---|---|
| Formula | C7 H10 F N O3 |
| Calculated formula | C7 H10 F N O3 |
| SMILES | F[C@@]1(C(=O)NCCC1)C(=O)OC |
| Title of publication | Sustainable synthesis of enantiopure fluorolactam derivatives by a selective direct fluorination – amidase strategy |
| Authors of publication | Willis, Nicky J.; Fisher, Craig A.; Alder, Catherine M.; Harsanyi, Antal; Shukla, Lena; Adams, Joseph P.; Sandford, Graham |
| Journal of publication | Green Chem. |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 5 |
| Pages of publication | 1313 |
| a | 8.5224 ± 0.0004 Å |
| b | 10.305 ± 0.0005 Å |
| c | 9.1442 ± 0.0004 Å |
| α | 90° |
| β | 90.3404 ± 0.0011° |
| γ | 90° |
| Cell volume | 803.06 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 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 | 0.0547 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.152 |
| Weighted residual factors for all reflections included in the refinement | 0.152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288501 (current) | 2023-12-22 | Corrected the misspelt variants of the '_iucr_refine_instructions_details' data name in multiple entries. |
7222916.cif |
| 177880 | 2016-03-05 | cif/ Updating files of 7222916, 7222917, 7222918, 7222919, 7222920, 7222921 Original log message: Adding full bibliography for 7222916--7222921.cif. |
7222916.cif |
| 167949 | 2015-10-14 | cif/ Adding structures of 7222916, 7222917, 7222918, 7222919, 7222920, 7222921 via cif-deposit CGI script. |
7222916.cif |
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Users of the data should acknowledge the original authors of the
structural data.