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Information card for entry 4123319
Preview
| Coordinates | 4123319.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H18 F3 N O |
|---|---|
| Calculated formula | C25 H18 F3 N O |
| SMILES | FC(F)(F)CC1(C(=O)n2c(c3c1cccc3)c(c1ccccc21)c1ccccc1)C |
| Title of publication | Cyclization Cascades via N-Amidyl Radicals toward Highly Functionalized Heterocyclic Scaffolds. |
| Authors of publication | Fuentes, Noelia; Kong, Wangqing; Fernández-Sánchez, Luis; Merino, Estíbaliz; Nevado, Cristina |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 2 |
| Pages of publication | 964 - 973 |
| a | 14.4629 ± 0.0002 Å |
| b | 11.06417 ± 0.00013 Å |
| c | 12.43841 ± 0.00016 Å |
| α | 90° |
| β | 100.546 ± 0.0014° |
| γ | 90° |
| Cell volume | 1956.77 ± 0.04 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0668 |
| Residual factor for significantly intense reflections | 0.0635 |
| Weighted residual factors for significantly intense reflections | 0.1786 |
| Weighted residual factors for all reflections included in the refinement | 0.1822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123319.cif |
| 179035 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33. |
4123319.cif |
| 130651 | 2015-02-04 | cif/ Updating files of 4123315, 4123316, 4123317, 4123318, 4123319 Original log message: Adding full bibliography for 4123315--4123319.cif. |
4123319.cif |
| 129894 | 2015-01-17 | cif/ Adding structures of 4123319 via cif-deposit CGI script. |
4123319.cif |
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Users of the data should acknowledge the original authors of the
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