Information card for entry 4507548

Structure parameters

• Common name: monoammonium glicyrrhizinate 4.0 propionic acid 3.0 water solvate
• Chemical name: 3beta-[O-beta-D-glucopyranuronosyl- beta-D-glucopyranuronosyloxy]-ll-oxo- (18betaH)-olean-12-en-30beta-oic monoammonium salt water/propionic acid solvate
• Formula: C54 H95 N O27
• Calculated formula: C54 H95 N O27
• SMILES: [NH4+].O([C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(=O)[O-])O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@]1(CC[C@@]1([C@H]2C[C@@](CC1)(C)C(=O)O)C)C)C)C)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O.O.O.O.OC(=O)CC.OC(=O)CC.OC(=O)CC.OC(=O)CC
• Title of publication: Toward Better Understanding of Isomorphism of Glycyrrhizic Acid and Its Mono- and Dibasic Salts
• Authors of publication: Tykarska, Ewa; Gdaniec, Maria
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 1301
• a: 10.6684 ± 0.0002 Å
• b: 11.1245 ± 0.0001 Å
• c: 51.3881 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6098.77 ± 0.15 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: 0.0552
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No