Information card for entry 2009119

Structure parameters

• Common name: (+)-3-Oxoglycyrrhetinic acid
• Chemical name: (+)-10,13-dioxo-2α,4aβ,6aα,6bβ,9,9,-12aβ-heptamethyl -1,2,3,4,4a,5,6,6a,6b,7,8,8aα,9,10,11,12,12a,12bα,13,14bβ -icosahydropicene-2β-carboxylic acid
• Formula: C30 H44 O4
• Calculated formula: C30 H44 O4
• SMILES: O=C1C([C@@H]2CC[C@]3([C@@]4(CC[C@]5(CC[C@@](C[C@H]5C4=CC(=O)[C@@H]3[C@]2(CC1)C)(C(=O)O)C)C)C)C)(C)C
• Title of publication: (+)-3-Oxoglycyrrhetinic acid: catemeric hydrogen bonding in a non-racemic triterpenoid diketo acid
• Authors of publication: Brunskill, Andrew P. J.; Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1902 - 1905
• a: 7.385 ± 0.001 Å
• b: 11.491 ± 0.002 Å
• c: 15.202 ± 0.002 Å
• α: 90°
• β: 101.94 ± 0.01°
• γ: 90°
• Cell volume: 1262.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.061
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No