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Information card for entry 1558689
Preview
| Coordinates | 1558689.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | [(2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]-methyl 16-oxo-ent-beyran-19-oat |
|---|---|
| Formula | C37 H51 N3 O12 |
| Calculated formula | C37 H51 N3 O12 |
| SMILES | O(C(=O)C)[C@H]1[C@H](OC(=O)C)[C@H](O[C@@H](n2nnc(c2)COC(=O)[C@]2([C@H]3CC[C@]45[C@H]([C@]3(C)CCC2)CC[C@@](C5)(C(=O)C4)C)C)[C@@H]1OC(=O)C)COC(=O)C |
| Title of publication | Glycosides and Glycoconjugates of the Diterpenoid Isosteviol with a 1,2,3-Triazolyl Moiety: Synthesis and Cytotoxicity Evaluation |
| Authors of publication | Andreeva, Olga V.; Garifullin, Bulat F.; Sharipova, Radmila R.; Strobykina, Irina Yu.; Sapunova, Anastasiya S.; Voloshina, Alexandra D.; Belenok, Mayya G.; Dobrynin, Alexey B.; Khabibulina, Leysan R.; Kataev, Vladimir E. |
| Journal of publication | Journal of Natural Products |
| Year of publication | 2020 |
| a | 10.9445 ± 0.0009 Å |
| b | 7.3353 ± 0.0006 Å |
| c | 23.495 ± 0.002 Å |
| α | 90° |
| β | 96.25 ± 0.004° |
| γ | 90° |
| Cell volume | 1875 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0763 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1144 |
| Weighted residual factors for all reflections included in the refinement | 0.1301 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.893 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558689.cif |
| 254656 | 2020-07-30 | cif/ Adding structures of 1558689 via cif-deposit CGI script. |
1558689.cif |
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