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Information card for entry 1554940
Preview
| Coordinates | 1554940.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H18 F3 N O3 |
|---|---|
| Calculated formula | C22 H18 F3 N O3 |
| SMILES | FC(F)(F)[C@H]1[C@@H]2N([C@H]3[C@@H]1COc1ccccc31)[C@H]1c3ccccc3C[C@H]1OC2=O |
| Title of publication | Asymmetric synthesis of polycyclic 3-fluoroalkylproline derivatives by intramolecular azomethine ylide cycloaddition |
| Authors of publication | Rabasa-Alcañiz, Fernando; Hammerl, Daniel; Sánchez-Merino, Anabel; Tejero, Tomás; Merino, Pedro; Fustero, Santos; del Pozo, Carlos |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 16 |
| Pages of publication | 2916 |
| a | 9.69927 ± 0.00009 Å |
| b | 10.835 ± 0.00009 Å |
| c | 16.94975 ± 0.00013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1781.28 ± 0.03 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 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 | 0.0275 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0688 |
| Weighted residual factors for all reflections included in the refinement | 0.0691 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554940.cif |
| 238225 | 2019-11-24 | cif/ Adding structures of 1554940 via cif-deposit CGI script. |
1554940.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.