Information card for entry 2106003

Structure parameters

• Chemical name: (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)- 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b- dodecahydro-1H-picene-2-carboxylic acid
• Formula: C34 H50 O7
• Calculated formula: C34 H50 O7
• Title of publication: Solid-state supramolecular architecture of carbenoxolone ‒ comparative studies with glycyrrhetinic and glycyrrhizic acids
• Authors of publication: Tykarska, Ewa; Gdaniec, Maria
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• a: 7.476 ± 0.0001 Å
• b: 35.981 ± 0.0005 Å
• c: 11.359 ± 0.0002 Å
• α: 90°
• β: 90.944 ± 0.001°
• γ: 90°
• Cell volume: 3055.09 ± 0.08 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No