Information card for entry 2211500

Structure parameters

• Common name: (+)-14bα-3-Oxoglycyrrhetinic acid
• Chemical name: (+)-10,13-dioxo-2α,4aβ,6aα,6bβ,9,9,12aβ-heptamethyl- 1,2,3,4,4a,5,6,6a,6 b,7,8,8aα,9,10,11,12,12a,12bα,13,14bα- eicosahydropicene-2β-carboxylic acid
• Formula: C30 H44 O4
• Calculated formula: C30 H44 O4
• SMILES: C1[C@](CC[C@@]2(CC[C@]3([C@@]4(CC[C@H]5C(C(=O)CC[C@@]5([C@H]4C(=O)C=C3[C@@H]12)C)(C)C)C)C)C)(C(=O)O)C
• Title of publication: (+)-14bα-3-Oxoglycyrrhetinic acid: catemeric hydrogen bonding in a non-racemic triterpenoid diketo acid
• Authors of publication: Thompson, Hugh W.; Lalancette, Roger A.; Kikolski, Elizabeth M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5482 - o5484
• a: 6.6054 ± 0.0002 Å
• b: 7.2228 ± 0.0002 Å
• c: 14.5495 ± 0.0003 Å
• α: 90.085 ± 0.002°
• β: 96.287 ± 0.002°
• γ: 114.225 ± 0.002°
• Cell volume: 628.39 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes