Information card for entry 2106004

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 propionic acid solvate
• Formula: C37 H56 O9
• Calculated formula: C37 H56 O9
• SMILES: C1C[C@@H](C([C@@H]2CC[C@@]3([C@@H]([C@@]12C)C(=O)C=C1[C@]3(CC[C@@]2([C@H]1C[C@@](CC2)(C)C(=O)O)C)C)C)(C)C)OC(=O)CCC(=O)O.OC(=O)CC
• 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: 13.064 ± 0.0003 Å
• b: 7.319 ± 0.0002 Å
• c: 18.617 ± 0.0004 Å
• α: 90°
• β: 103.515 ± 0.002°
• γ: 90°
• Cell volume: 1730.78 ± 0.07 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: 0.0394
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes