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Information card for entry 2232425
Preview
| Coordinates | 2232425.cif |
|---|---|
| Structure factors | 2232425.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1,5-Anhydro-3,6-di-<i>O</i>-benzyl-2-deoxy-1,2-<i>C</i>-dichloromethylene- D-<i>glycero</i>-D-<i>gulo</i>-hexitol |
|---|---|
| Formula | C21 H22 Cl2 O4 |
| Calculated formula | C21 H22 Cl2 O4 |
| SMILES | c1ccccc1COC[C@@H]1[C@H]([C@@H]([C@@H]2[C@@H](C2(Cl)Cl)O1)OCc1ccccc1)O |
| Title of publication | 1,5-Anhydro-3,6-di-<i>O</i>-benzyl-2-deoxy-1,2-<i>C</i>-dichloromethylene-<small>D</small>-<i>glycero</i>-<small>D</small>-<i>gulo</i>-hexitol |
| Authors of publication | Kinfe, Henok H.; Aderibigbe, Blessing A.; Muller, Alfred |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2888 |
| a | 5.2985 ± 0.0001 Å |
| b | 18.8511 ± 0.0003 Å |
| c | 19.5973 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1957.43 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0241 |
| Residual factor for significantly intense reflections | 0.0226 |
| Weighted residual factors for all reflections included in the refinement | 0.0547 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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. |
2232425.cif 2232425.hkl |
| 181246 | 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 2/23/24. |
2232425.cif 2232425.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. |
2232425.cif 2232425.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232425.cif 2232425.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. | 2232425.cif 2232425.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232425.cif 2232425.hkl |
| 31083 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232425 via cif-deposit CGI script. |
2232425.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.