Information card for entry 1558689

Structure parameters

• 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 ų
• 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