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Information card for entry 7110354
Preview
| Coordinates | 7110354.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Compound 22: Mannosyl benzylidene ethyl sulfone |
|---|---|
| Chemical name | S-Ethyl 4,6-Benzylidene-1-deoxy-1-thia-α-D-mannopyranoside S-Oxide |
| Formula | C15 H20 O6 S |
| Calculated formula | C15 H20 O6 S |
| SMILES | S(=O)([C@H]1O[C@H]2[C@@H](O[C@@H](OC2)c2ccccc2)[C@H](O)[C@@H]1O)CC |
| Title of publication | Stereoselective sulfoxidation of α-mannopyranosyl thioglycosides: the exo-anomeric effect in action |
| Authors of publication | Crich, David; Mataka, Jan; Sun, Sanxing; Wink, Donald J.; Lam, K.-C.; Rheingold, Arnold L. |
| Journal of publication | Chemical Communications |
| Year of publication | 1998 |
| Journal issue | 24 |
| Pages of publication | 2763 |
| a | 5.1509 ± 0.0002 Å |
| b | 12.9187 ± 0.0004 Å |
| c | 11.4762 ± 0.0005 Å |
| α | 90° |
| β | 95.554 ± 0.002° |
| γ | 90° |
| Cell volume | 760.07 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1039 |
| Residual factor for significantly intense reflections | 0.0864 |
| Weighted residual factors for significantly intense reflections | 0.2582 |
| Weighted residual factors for all reflections included in the refinement | 0.2847 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.415 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7110354.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7110354.cif |
| 171654 | 2015-12-20 | cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 7, 8. |
7110354.cif |
| 94896 | 2014-01-28 | cif/ Adding structures of 7110353, 7110354 via cif-deposit CGI script. |
7110354.cif |
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Users of the data should acknowledge the original authors of the
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