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Information card for entry 1518193
Preview
| Coordinates | 1518193.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H14 F3 N O2 |
|---|---|
| Calculated formula | C17 H14 F3 N O2 |
| SMILES | FC(F)(F)[C@H]1C(=O)N(C2([C@@H]1c1ccccc1)C=CC(=O)C=C2)C.FC(F)(F)[C@@H]1C(=O)N(C2([C@H]1c1ccccc1)C=CC(=O)C=C2)C |
| Title of publication | Copper-mediated α-trifluoromethylation of N-phenylcinnamamides coupled with dearomatization: access to trifluoromethylated 1-azaspiro[4.5]decanes. |
| Authors of publication | Han, Guifang; Wang, Qiang; Liu, Yuxiu; Wang, Qingmin |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 22 |
| Pages of publication | 5914 - 5917 |
| a | 15.116 ± 0.003 Å |
| b | 8.2473 ± 0.0016 Å |
| c | 12.417 ± 0.003 Å |
| α | 90° |
| β | 104.84 ± 0.03° |
| γ | 90° |
| Cell volume | 1496.3 ± 0.6 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.0556 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.1301 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1518193.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. |
1518193.cif |
| 131498 | 2015-02-08 | cif/ Updating files of 1518193, 1518194 Original log message: Adding full bibliography for 1518193--1518194.cif. |
1518193.cif |
| 126274 | 2014-11-05 | cif/ Adding structures of 1518193 via cif-deposit CGI script. |
1518193.cif |
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