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Information card for entry 1518493
Preview
| Coordinates | 1518493.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | TOG579B |
|---|---|
| Formula | C15 H10 Cl N O3 |
| Calculated formula | C15 H10 Cl N O3 |
| SMILES | N1(C(=O)c2ccccc2C1=O)c1c(OC)ccc(c1)Cl |
| Title of publication | N-aminopyridinium salts as precursors for N-centered radicals - direct amidation of arenes and heteroarenes. |
| Authors of publication | Greulich, Tobias W.; Daniliuc, Constantin G.; Studer, Armido |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 2 |
| Pages of publication | 254 - 257 |
| a | 8.5347 ± 0.0002 Å |
| b | 14.9824 ± 0.0004 Å |
| c | 10.2813 ± 0.0002 Å |
| α | 90° |
| β | 96.632 ± 0.0009° |
| γ | 90° |
| Cell volume | 1305.88 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0364 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.0793 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518493.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518493.cif |
| 130822 | 2015-02-04 | cif/ Updating files of 1518492, 1518493, 1518494 Original log message: Adding full bibliography for 1518492--1518494.cif. |
1518493.cif |
| 129271 | 2014-12-30 | cif/ Adding structures of 1518492, 1518493, 1518494 via cif-deposit CGI script. |
1518493.cif |
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Users of the data should acknowledge the original authors of the
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