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Information card for entry 4037291
Preview
| Coordinates | 4037291.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H15 F3 N2 O4 |
|---|---|
| Calculated formula | C14 H15 F3 N2 O4 |
| SMILES | FC(F)(F)[C@@]12O[C@H]2[C@@H](c2cc(N(=O)=O)ccc2)NC(CO1)(C)C.FC(F)(F)[C@]12O[C@@H]2[C@H](c2cc(N(=O)=O)ccc2)NC(CO1)(C)C |
| Title of publication | Domino Assembly of Trifluoromethylated N,O-Heterocycles by the Reaction of Fluorinated α-Bromoenones with Amino Alcohols. |
| Authors of publication | Rulev, Alexander Yu; Romanov, Alexey R.; Kondrashov, Evgeniy V.; Ushakov, Igor A.; Vashchenko, Alexander V.; Muzalevskiy, Vasiliy M.; Nenajdenko, Valentine G. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 20 |
| Pages of publication | 10029 - 10034 |
| a | 7.3624 ± 0.0008 Å |
| b | 7.3704 ± 0.0007 Å |
| c | 14.0312 ± 0.0015 Å |
| α | 83.266 ± 0.003° |
| β | 74.936 ± 0.004° |
| γ | 80.647 ± 0.004° |
| Cell volume | 723.2 ± 0.13 Å3 |
| Cell temperature | 0 ± 2 K |
| Ambient diffraction temperature | 0 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 | 0.1145 |
| Residual factor for significantly intense reflections | 0.1046 |
| Weighted residual factors for significantly intense reflections | 0.2894 |
| Weighted residual factors for all reflections included in the refinement | 0.2935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.173 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037291.cif |
| 235899 | 2019-11-24 | cif/ Adding structures of 4037291 via cif-deposit CGI script. |
4037291.cif |
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Users of the data should acknowledge the original authors of the
structural data.