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Information card for entry 2229629
Preview
| Coordinates | 2229629.cif |
|---|---|
| Structure factors | 2229629.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-Formylphenyl 2,3,4,6-tetra-<i>O</i>-acetyl-β-D-glucopyranoside |
|---|---|
| Formula | C21 H24 O11 |
| Calculated formula | C21 H24 O11 |
| SMILES | O1[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1Oc1ccc(cc1)C=O)COC(=O)C |
| Title of publication | 4-Formylphenyl 2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranoside |
| Authors of publication | Heidelberg, Thorsten; Hussen, Rusnah Syahila Duali; Rodzi, Nasrul Zamani Mohd; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o825 |
| a | 5.7868 ± 0.0002 Å |
| b | 8.9166 ± 0.0003 Å |
| c | 11.4716 ± 0.0003 Å |
| α | 102.473 ± 0.003° |
| β | 93.481 ± 0.002° |
| γ | 102.78 ± 0.003° |
| Cell volume | 559.96 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.115 |
| Weighted residual factors for all reflections included in the refinement | 0.115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229629.cif 2229629.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229629.cif 2229629.hkl |
| 181217 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/96. |
2229629.cif 2229629.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229629.cif 2229629.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229629.cif 2229629.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. | 2229629.cif 2229629.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229629.cif 2229629.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229629.cif 2229629.hkl |
| 19088 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229629 via cif-deposit CGI script. |
2229629.cif |
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Users of the data should acknowledge the original authors of the
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