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Information card for entry 4113258
Preview
| Coordinates | 4113258.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H19 Cl O4 |
|---|---|
| Calculated formula | C13 H19 Cl O4 |
| SMILES | Cl[C@@H]1[C@H]2OC(O[C@H]2[C@@H]2OC(OCC2=C1)(C)C)(C)C |
| Title of publication | Facile, Efficient, and Enantiospecific Syntheses of 1,1'-N-Linked Pseudodisaccharides as a New Class of Glycosidase Inhibitors |
| Authors of publication | Tony K. M. Shing; Connie S. K. Kwong; Aries W. C. Cheung; Stanton H.-L. Kok; Zhifeng Yu; Jianmei Li; Christopher H. K. Cheng |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 15990 - 15992 |
| a | 5.5129 ± 0.0015 Å |
| b | 9.654 ± 0.003 Å |
| c | 13 ± 0.004 Å |
| α | 90° |
| β | 90.156 ± 0.006° |
| γ | 90° |
| Cell volume | 691.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1098 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1164 |
| Weighted residual factors for all reflections included in the refinement | 0.1406 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4113258.cif |
| 178903 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/32. |
4113258.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113258.cif |
| 65683 | 2012-09-06 | cif/ Adding structures of 4113258 via cif-deposit CGI script. |
4113258.cif |
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Users of the data should acknowledge the original authors of the
structural data.