Information card for entry 2013986

Structure parameters

• Common name: (+)-parasantonic acid
• Chemical name: (-)-α,3a,7-trimethyl-5,8-dioxo-1,4-ethanoperhydropentalene-1-acetic acid
• Formula: C15 H20 O4
• Calculated formula: C15 H20 O4
• SMILES: O=C1[C@@]2(CC[C@@]3([C@@H](C(=O)C[C@H]23)[C@H]1C)C)[C@H](C(=O)O)C
• Title of publication: (‒)-Parasantonic acid and its enol lactone, (+)-parasantonide: observation of the rare acid-to-acid catemeric hydrogen-bonding mode in a γ,ε-diketocarboxylic acid
• Authors of publication: Zinczuk, Juan; Ruveda, Edmundo A.; Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o408 - o410
• a: 6.77 ± 0.002 Å
• b: 13.16 ± 0.003 Å
• c: 15.553 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1385.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes