Information card for entry 2012696

Structure parameters

• Common name: (-)-3-oxo-11α(H)-eudesm-4-en-12-oic acid
• Chemical name: (+)-2-(1,2,3,4,4a,5,6,7-Octahydro-4a,8-dimethyl-7-oxo-2- naphthyl)propionic acid
• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: O=C1CC[C@@]2(CC[C@H](CC2=C1C)[C@@H](C(=O)O)C)C
• Title of publication: (+)-2-(1,2,3,4,4a,5,6,7-Octahydro-4a,8-dimethyl-7-oxo-2-naphthyl)propionic acid: catemeric hydrogen bonding in a bicyclic sesquiterpenoid keto acid
• Authors of publication: Brunskill, Andrew P. J.; Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o251 - o253
• a: 10.0225 ± 0.0014 Å
• b: 14.862 ± 0.002 Å
• c: 10.0873 ± 0.0014 Å
• α: 90°
• β: 110.758 ± 0.011°
• γ: 90°
• Cell volume: 1405 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.042
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.105
• 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: Yes