Information card for entry 2013987

Structure parameters

• Common name: (+)-parasantonide
• Chemical name: (-)-α,3a,7-trimethyl-5-oxo-1,4-ethenoperhydropentalene-1,8-carbolactone
• Formula: C15 H18 O3
• Calculated formula: C15 H18 O3
• SMILES: O1C2=C([C@H]3[C@]4(CC[C@@]2([C@H]4CC3=O)[C@H](C1=O)C)C)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: 8.562 ± 0.002 Å
• b: 11.656 ± 0.003 Å
• c: 13.275 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1324.8 ± 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: 0.106
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes