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Information card for entry 4123317
Preview
| Coordinates | 4123317.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 Br N O2 |
|---|---|
| Calculated formula | C22 H22 Br N O2 |
| SMILES | Brc1ccc(N2C(=O)C(CC(=C2C)C(=O)C)(C)c2ccc(cc2)C)cc1 |
| 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 | 25.00825 ± 0.00019 Å |
| b | 9.119 ± 0.0006 Å |
| c | 17.54725 ± 0.00016 Å |
| α | 90° |
| β | 110.511 ± 0.0009° |
| γ | 90° |
| Cell volume | 3748 ± 0.3 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 | 0.0451 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1038 |
| Weighted residual factors for all reflections included in the refinement | 0.1069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4123317.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. |
4123317.cif |
| 130651 | 2015-02-04 | cif/ Updating files of 4123315, 4123316, 4123317, 4123318, 4123319 Original log message: Adding full bibliography for 4123315--4123319.cif. |
4123317.cif |
| 129892 | 2015-01-17 | cif/ Adding structures of 4123317 via cif-deposit CGI script. |
4123317.cif |
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Users of the data should acknowledge the original authors of the
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