Information card for entry 2106006

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 : monosodium (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxylatopropanoyloxy)- 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 water/butan-2-one solvate
• Formula: C76 H119 Na O18
• Calculated formula: C76 H119 Na O18
• SMILES: [Na+].O=C([C@@]1(C[C@H]2C3=CC(=O)[C@H]4[C@@](CC[C@H]5C([C@H](CC[C@]45C)OC(=O)CCC(=O)[O-])(C)C)([C@@]3(CC[C@]2(CC1)C)C)C)C)O.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.O.O.C(=O)(C)CC.CC(=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: 7.3497 ± 0.0001 Å
• b: 11.8061 ± 0.0001 Å
• c: 42.4208 ± 0.0004 Å
• α: 90°
• β: 92.476 ± 0.001°
• γ: 90°
• Cell volume: 3677.47 ± 0.07 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0555
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes