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Information card for entry 2229240
Preview
| Coordinates | 2229240.cif |
|---|---|
| Structure factors | 2229240.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1,2,3,3',4',6'-Hexaacetyl-4,6-<i>O</i>-benzylidenesucrose |
|---|---|
| Formula | C31 H38 O17 |
| Calculated formula | C31 H38 O17 |
| SMILES | O([C@H]1O[C@H]2[C@@H](O[C@@H](OC2)c2ccccc2)[C@H](OC(=O)C)[C@H]1OC(=O)C)[C@@]1(O[C@@H]([C@@H](OC(=O)C)[C@@H]1OC(=O)C)COC(=O)C)COC(=O)C |
| Title of publication | 1,2,3,3',4',6'-Hexaacetyl-4,6-<i>O</i>-benzylidenesucrose |
| Authors of publication | Brito-Arias, Marco A.; Soto-Ortega, Miguel; García-Báez, Efrén V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o486 |
| a | 8.2018 ± 0.0002 Å |
| b | 18.6416 ± 0.0003 Å |
| c | 22.0994 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3378.88 ± 0.12 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0457 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0909 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 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. |
2229240.cif 2229240.hkl |
| 181213 | 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 2/22/92. |
2229240.cif 2229240.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. |
2229240.cif 2229240.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229240.cif 2229240.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. | 2229240.cif 2229240.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229240.cif 2229240.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229240.cif 2229240.hkl |
| 12331 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229240 via cif-deposit CGI script. |
2229240.cif |
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Users of the data should acknowledge the original authors of the
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