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Information card for entry 7156747
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| Coordinates | 7156747.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Pyrrolidinium 5-Hydroxy-2-propyl-5-(trifluoromethyl)cyclohex-1-one-3-olate |
|---|---|
| Formula | C14 H22 F3 N O3 |
| Calculated formula | C14 H22 F3 N O3 |
| Title of publication | Autocatalyzed three-component cyclization of polyfluoroalkyl-3-oxo esters, methyl ketones and alkyl amines: a novel approach to 3-alkylamino-5-hydroxy-5-polyfluoroalkylcyclohex-2-en-1-ones. |
| Authors of publication | Goryaeva, Marina V.; Kushch, Svetlana O.; Khudina, Olga G.; Burgart, Yanina V.; Kudyakova, Yulia S.; Ezhikova, Marina A.; Kodess, Mikhail I.; Slepukhin, Pavel A.; Sadretdinova, Lilya Sh; Evstigneeva, Natalya P.; Gerasimova, Natalya A.; Saloutin, Victor I. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2019 |
| Journal volume | 17 |
| Journal issue | 17 |
| Pages of publication | 4273 - 4280 |
| a | 9.1257 ± 0.0009 Å |
| b | 21.064 ± 0.002 Å |
| c | 8.9372 ± 0.001 Å |
| α | 90° |
| β | 117.891 ± 0.014° |
| γ | 90° |
| Cell volume | 1518.4 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.1277 |
| Residual factor for significantly intense reflections | 0.0666 |
| Weighted residual factors for significantly intense reflections | 0.1804 |
| Weighted residual factors for all reflections included in the refinement | 0.2429 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225137 (current) | 2019-11-08 | cif/ Updating files of 7156746, 7156747 Original log message: Adding full bibliography for 7156746--7156747.cif. |
7156747.cif |
| 214368 | 2019-03-27 | cif/ Adding structures of 7156746, 7156747 via cif-deposit CGI script. |
7156747.cif |
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Users of the data should acknowledge the original authors of the
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