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Information card for entry 2204035
Preview
| Coordinates | 2204035.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1.2.5.6-Di-O-isopropylidene-3-O-methylsulfonyl-α-D-glucofuranose |
|---|---|
| Formula | C13 H22 O8 S |
| Calculated formula | C13 H22 O8 S |
| SMILES | [C@H]1([C@@H]([C@@H]2[C@@H](OC(C)(C)O2)O1)OS(=O)(=O)C)[C@H]1COC(C)(C)O1 |
| Title of publication | 1.2.5.6-Di-O-isopropylidene-3-O-methylsulfonyl- α-D-glucofuranose |
| Authors of publication | Ziemer, Burkhard; Mahrwald, Rainer |
| Journal of publication | Acta Crystallographica, Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 8 |
| Pages of publication | o1342 - o1343 |
| a | 8.866 ± 0.003 Å |
| b | 9.2962 ± 0.0016 Å |
| c | 19.361 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1595.8 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0491 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.0901 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.933 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201973 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/20 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2204035.cif |
| 176774 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20. |
2204035.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
2204035.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2204035.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2204035.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2204035.cif |
| 321 | 2008-03-30 | Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr. |
2204035.cif |
| 101 | 2008-02-08 | Renaming the '_[local]_cod_original_file' tag into '_[local]_cod_data_source_file'. This reflects better the actual usage of the mentioned files -- they were used for data extraction, but not as originals for verbatim copying. |
2204035.cif |
| 87 | 2008-02-04 | Adding CIF files from ActaE2004-Issues-4-12/ (1465 files). |
2204035.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.