Information card for entry 4512143

Structure parameters

• Common name: monoammonium glicyrrhizinate 3.0 DMF 6.53 water solvate
• Chemical name: 3beta-[O-beta-D-glucopyranuronosyl- beta-D-glucopyranuronosyloxy]-ll-oxo- (18betaH)-olean-12-en-30beta-oic monoammonium salt water/DMF solvate
• Formula: C51 H99.06 N4 O25.53
• Calculated formula: C51 H98 N4 O25.52
• Title of publication: Effect of Neighbors on the Conformational Preferences of Glycosidic Linkages in Glycyrrhizic Acid and Its Mono- and Dideprotonated Forms: X-ray, NMR, and Computational Studies
• Authors of publication: Tykarska, Ewa; Dutkiewicz, Zbigniew; Baranowski, Daniel; Gdaniec, Zofia; Gdaniec, Maria
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 5871
• a: 10.225 ± 0.0003 Å
• b: 11.4024 ± 0.0003 Å
• c: 53.2811 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6212 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• 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: 0.0967
• Residual factor for significantly intense reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.2624
• Weighted residual factors for all reflections included in the refinement: 0.2639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No