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Information card for entry 4121999
Preview
| Coordinates | 4121999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H14 O6 |
|---|---|
| Calculated formula | C7 H14 O6 |
| SMILES | O1[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)[C@H]1OC |
| Title of publication | Molecular Recognition of Methyl α-d-Mannopyranoside by Antifreeze (Glyco)Proteins. |
| Authors of publication | Wang, Sen; Wen, Xin; DeVries, Arthur L.; Bagdagulyan, Yelena; Morita, Alexander; Golen, James A.; Duman, John G.; Rheingold, Arnold L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 25 |
| Pages of publication | 8973 - 8981 |
| a | 9.2633 ± 0.0002 Å |
| b | 9.369 ± 0.0002 Å |
| c | 9.9779 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 865.96 ± 0.03 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 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 | 0.0233 |
| Residual factor for significantly intense reflections | 0.0232 |
| Weighted residual factors for significantly intense reflections | 0.0685 |
| Weighted residual factors for all reflections included in the refinement | 0.0687 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121999.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4121999.cif |
| 119128 | 2014-07-05 | cif/ Updating files of 4121999 Original log message: Adding full bibliography for 4121999.cif. |
4121999.cif |
| 116443 | 2014-06-12 | cif/ Adding structures of 4121999 via cif-deposit CGI script. |
4121999.cif |
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