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Information card for entry 7151257
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| Coordinates | 7151257.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | N-(6-ethoxy-3-hydroxy-2-(trifluoromethyl)-tetrahydro-2H-pyran-4-yl)- 2,2,2-trifluoro-N-(1-phenylethyl)acetamide |
|---|---|
| Formula | C18 H21 F6 N O4 |
| Calculated formula | C18 H21 F6 N O4 |
| SMILES | CCO[C@@H]1C[C@H](N(C(=O)C(F)(F)F)[C@H](C)c2ccccc2)[C@@H](O)[C@H](C(F)(F)F)O1 |
| Title of publication | A stereoselective synthesis of 6,6,6-trifluoro-L-daunosamine and 6,6,6-trifluoro-L-acosamine. |
| Authors of publication | Hayman, Colin M.; Larsen, David S.; Simpson, Jim; Bailey, Karl B.; Gill, Gurmit Singh |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2006 |
| Journal volume | 4 |
| Journal issue | 14 |
| Pages of publication | 2794 - 2800 |
| a | 9.499 ± 0.002 Å |
| b | 10.601 ± 0.003 Å |
| c | 11.958 ± 0.003 Å |
| α | 113.345 ± 0.003° |
| β | 98.08 ± 0.003° |
| γ | 103.188 ± 0.003° |
| Cell volume | 1039.9 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0361 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0779 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180298 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/12. |
7151257.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151257.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151257.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7151257.cif |
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Users of the data should acknowledge the original authors of the
structural data.