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Information card for entry 1516563
Preview
| Coordinates | 1516563.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H12 F N O2 |
|---|---|
| Calculated formula | C14 H12 F N O2 |
| SMILES | Fc1c(NC(=O)c2ccc(OC)cc2)cccc1 |
| Title of publication | Selective Radical Amination of Aldehydic C(sp(2))-H Bonds with Fluoroaryl Azides via Co(II)-Based Metalloradical Catalysis: Synthesis of N-Fluoroaryl Amides from Aldehydes under Neutral and Nonoxidative Conditions. |
| Authors of publication | Jin, Li-Mei; Lu, Hongjian; Cui, Yuan; Lizardi, Christopher L.; Arzua, Thiago N.; Wojtas, Lukasz; Cui, Xin; Zhang, X. Peter |
| Journal of publication | Chemical science (Royal Society of Chemistry : 2010) |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 6 |
| Pages of publication | 2422 - 2427 |
| a | 17.7553 ± 0.0006 Å |
| b | 4.9562 ± 0.0002 Å |
| c | 13.1145 ± 0.0004 Å |
| α | 90° |
| β | 95.52 ± 0.002° |
| γ | 90° |
| Cell volume | 1148.71 ± 0.07 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0844 |
| Weighted residual factors for all reflections included in the refinement | 0.0907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
1516563.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. |
1516563.cif |
| 121561 | 2014-08-08 | cif/ Updating files of 1516563, 1516564 Original log message: Adding full bibliography for 1516563--1516564.cif. |
1516563.cif |
| 116031 | 2014-06-06 | cif/ Adding structures of 1516563, 1516564 via cif-deposit CGI script. |
1516563.cif |
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