Information card for entry 1558690

Structure parameters

• Formula: C22 H35 N3 O2
• Calculated formula: C22 H35 N3 O2
• SMILES: [C@]123[C@H]([C@]4([C@@H]([C@](CCC4)(C)C(=O)OCC)CC2)C)CC[C@](C1)(C)[C@@H](N=N#N)C3
• 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: 11.5347 ± 0.0019 Å
• b: 8.1076 ± 0.0014 Å
• c: 11.9342 ± 0.0016 Å
• α: 90°
• β: 112.133 ± 0.008°
• γ: 90°
• Cell volume: 1033.8 ± 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: 0.2465
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No