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Information card for entry 2226447
Preview
| Coordinates | 2226447.cif |
|---|---|
| Structure factors | 2226447.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>p</i>-Tolyl 2-<i>O</i>-benzoyl-3-<i>O</i>-benzyl- 4,6-<i>O</i>-benzylidene-1-thio-α-L-idopyranoside |
|---|---|
| Formula | C34 H32 O6 S |
| Calculated formula | C34 H32 O6 S |
| SMILES | Cc1ccc(cc1)S[C@@H]1O[C@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1OC(=O)c1ccccc1)OCc1ccccc1)c1ccccc1 |
| Title of publication | <i>p</i>-Tolyl 2-<i>O</i>-benzoyl-3-<i>O</i>-benzyl-4,6-<i>O</i>-benzylidene-1-thio-α-<small>L</small>-idopyranoside |
| Authors of publication | Gainsford, Graeme J.; Tyler, Peter C.; Zubkova, Olga V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o1598 - o1599 |
| a | 19.296 ± 0.004 Å |
| b | 8.206 ± 0.0016 Å |
| c | 19.045 ± 0.004 Å |
| α | 90° |
| β | 101.27 ± 0.03° |
| γ | 90° |
| Cell volume | 2957.5 ± 1.1 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.1421 |
| Residual factor for significantly intense reflections | 0.0682 |
| Weighted residual factors for significantly intense reflections | 0.1479 |
| Weighted residual factors for all reflections included in the refinement | 0.2013 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181185 (current) | 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 2/22/64. |
2226447.cif 2226447.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. |
2226447.cif 2226447.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226447.cif 2226447.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. | 2226447.cif 2226447.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226447.cif 2226447.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226447.cif 2226447.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226447.cif |
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Users of the data should acknowledge the original authors of the
structural data.