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Information card for entry 2239029
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| Coordinates | 2239029.cif |
|---|---|
| Structure factors | 2239029.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3,4-Tri-<i>O</i>-acetyl-2-<i>N</i>-(trifluoroacetyl)-β-<i>L</i>-fucose |
|---|---|
| Formula | C14 H18 F3 N O8 |
| Calculated formula | C14 H18 F3 N O8 |
| SMILES | CC(=O)O[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1NC(=O)C(F)(F)F)OC(=O)C)OC(=O)C |
| Title of publication | 1,3,4-Tri-<i>O</i>-acetyl-2-<i>N</i>-(trifluoroacetyl)-β-<small>L</small>-fucose |
| Authors of publication | McCutcheon, David C.; Norris, Peter; Zeller, Matthias |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o134 - o135 |
| a | 5.1818 ± 0.001 Å |
| b | 16.968 ± 0.003 Å |
| c | 19.484 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1713.1 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0418 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181890 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239029.cif 2239029.hkl |
| 181309 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/90. |
2239029.cif 2239029.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239029.cif 2239029.hkl |
| 104861 | 2014-03-11 | cif/ hkl/ Adding structures of 2239029 via cif-deposit CGI script. |
2239029.cif 2239029.hkl |
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Users of the data should acknowledge the original authors of the
structural data.