Information card for entry 2014841

Structure parameters

• Chemical name: (+)-(3R,3aR,6R,7aR)-hexahydro-7a-hydroxy-3,6-dimethylbenzo[a]furan-2-one'
• Formula: C10 H16 O3
• Calculated formula: C10 H16 O3
• SMILES: O[C@]12OC(=O)[C@@H]([C@H]1CC[C@H](C2)C)C
• Title of publication: Two (+)-α,4-dimethyl-2-oxocyclohexaneacetic acids: hydrogen bonding in a terpenoid γ-keto acid and in a diastereomeric lactol
• Authors of publication: Davison, Mark; Kikolski, Elizabeth M.; Mostafavi, David; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o249 - o252
• a: 6.728 ± 0.002 Å
• b: 7.455 ± 0.002 Å
• c: 19.829 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 994.6 ± 0.5 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: 0.057
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.082
• 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