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Information card for entry 2236033
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| Coordinates | 2236033.cif |
|---|---|
| Structure factors | 2236033.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3,4,6-Tri-<i>O</i>-acetyl-1,2-[(<i>S</i>)-ethylidene]-β-<i>D</i>- mannopyranose |
|---|---|
| Formula | C14 H20 O9 |
| Calculated formula | C14 H20 O9 |
| SMILES | CC(=O)O[C@H]1[C@@H]([C@@H](COC(=O)C)O[C@@H]2[C@H]1O[C@H](C)O2)OC(=O)C |
| Title of publication | 3,4,6-Tri-<i>O</i>-acetyl-1,2-[(<i>S</i>)-ethylidene]-β-<small>D</small>-mannopyranose |
| Authors of publication | Kinfe, Henok H.; Makolo, Felix L.; Phasha, Zanele; Muller, Alfred |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2520 |
| a | 7.0494 ± 0.0003 Å |
| b | 14.6994 ± 0.0007 Å |
| c | 15.3608 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1591.72 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0274 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for all reflections included in the refinement | 0.0852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.203 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236033.cif 2236033.hkl |
| 181282 | 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 2/23/60. |
2236033.cif 2236033.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. |
2236033.cif 2236033.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236033.cif 2236033.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236033.cif 2236033.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2236033.cif 2236033.hkl |
| 66121 | 2012-09-06 | cif/ Adding structures of 2236033 via cif-deposit CGI script. |
2236033.cif |
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Users of the data should acknowledge the original authors of the
structural data.