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Information card for entry 1506068
Preview
| Coordinates | 1506068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C18 H14 F3 N O3 |
|---|---|
| Calculated formula | C18 H14 F3 N O3 |
| SMILES | FC(F)(F)C(=N\c1ccccc1)/OC(=C\c1ccccc1)\C(=O)OC.FC(F)(F)C(=N/c1ccccc1)/OC(=C\c1ccccc1)\C(=O)OC |
| Title of publication | 2,3-migration in Rh(II)-catalyzed reactions of beta-trifluoroacetamido alpha-diazocarbonyl compounds. |
| Authors of publication | Xu, Feng; Zhang, Shiwei; Wu, Xiangnan; Liu, Yu; Shi, Weifeng; Wang, Jianbo |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 15 |
| Pages of publication | 3207 - 3210 |
| a | 11.279 ± 0.002 Å |
| b | 13.083 ± 0.003 Å |
| c | 13.556 ± 0.003 Å |
| α | 101.72 ± 0.03° |
| β | 108.92 ± 0.03° |
| γ | 106.31 ± 0.03° |
| Cell volume | 1718.2 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1318 |
| Residual factor for significantly intense reflections | 0.0559 |
| Weighted residual factors for significantly intense reflections | 0.1296 |
| Weighted residual factors for all reflections included in the refinement | 0.1475 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506068.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506068.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. |
1506068.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506068.cif |
| 47971 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506068 via cif-deposit CGI script. |
1506068.cif |
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Users of the data should acknowledge the original authors of the
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