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Information card for entry 2226454
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| Coordinates | 2226454.cif |
|---|---|
| Structure factors | 2226454.hkl |
| Original IUCr paper | HTML |
| Chemical name | Phenyl 2,3,4-tri-<i>O</i>-benzyl-1-thio-α-D-mannopyranoside monohydrate |
|---|---|
| Formula | C33 H36 O6 S |
| Calculated formula | C33 H36 O6 S |
| SMILES | OC[C@H]1O[C@H](Sc2ccccc2)[C@H]([C@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1.O |
| Title of publication | Phenyl 2,3,4-tri-<i>O</i>-benzyl-1-thio-α-<small>D</small>-mannopyranoside monohydrate |
| Authors of publication | Durka, Maxime; Norberg, Bernadette; Roué, Yvain; Vincent, Stéphane P.; Wouters, Johan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o1525 |
| a | 12.628 ± 0.001 Å |
| b | 8.084 ± 0.001 Å |
| c | 14.832 ± 0.002 Å |
| α | 90° |
| β | 101.38 ± 0.005° |
| γ | 90° |
| Cell volume | 1484.4 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0386 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0603 |
| Weighted residual factors for all reflections included in the refinement | 0.0623 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2226454.cif 2226454.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. |
2226454.cif 2226454.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226454.cif 2226454.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. | 2226454.cif 2226454.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226454.cif 2226454.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. |
2226454.cif 2226454.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226454.cif |
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Users of the data should acknowledge the original authors of the
structural data.