Information card for entry 2218483

Structure parameters

• Common name: (-)-Kolavenic acid
• Chemical name: (<i>E</i>)-3-methyl-5-(1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-\ octahydronaphthalen-1-yl)pent-2-enoic acid
• Formula: C20 H32 O2
• Calculated formula: C20 H32 O2
• SMILES: OC(=O)/C=C(CC[C@]1([C@@H](CC[C@]2(C(=CCC[C@H]12)C)C)C)C)\C
• Title of publication: ({-})-Kolavenic acid
• Authors of publication: Zukerman-Schpector, Julio; Sousa Madureira, Lucas; Messiano, Gisele B.; Lopes, Lucia M. X.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1114
• a: 12.5122 ± 0.0003 Å
• b: 15.5439 ± 0.0004 Å
• c: 19.1969 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3733.57 ± 0.15 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.122
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes