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Information card for entry 7222918
Preview
| Coordinates | 7222918.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | dimethyl (2-aminopropyl)fluoromalonate hydrochloride |
|---|---|
| Formula | C8 H15 Cl F N O4 |
| Calculated formula | C8 H15 Cl F N O4 |
| SMILES | [Cl-].FC(CCC[NH3+])(C(=O)OC)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 | 5.821 ± 0.0004 Å |
| b | 6.4875 ± 0.0005 Å |
| c | 15.7485 ± 0.0012 Å |
| α | 100.738 ± 0.007° |
| β | 96.625 ± 0.006° |
| γ | 94.612 ± 0.006° |
| Cell volume | 577.23 ± 0.08 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0626 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.124 |
| Weighted residual factors for all reflections included in the refinement | 0.1289 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.165 |
| 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 |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7222918.cif |
| 288501 | 2023-12-22 | Corrected the misspelt variants of the '_iucr_refine_instructions_details' data name in multiple entries. |
7222918.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. |
7222918.cif |
| 167949 | 2015-10-14 | cif/ Adding structures of 7222916, 7222917, 7222918, 7222919, 7222920, 7222921 via cif-deposit CGI script. |
7222918.cif |
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Users of the data should acknowledge the original authors of the
structural data.