Information card for entry 4109802

Structure parameters

• Common name: Tricyclic Lactone
• Formula: C11 H13 O3
• Calculated formula: C11 H14 O3
• SMILES: O=C1CCC[C@@]23OC(=O)[C@@H]2CC[C@@]13C
• Title of publication: Enantioselective Synthesis of α,α-Disubstituted Cyclopentenes by an N-Heterocyclic Carbene-Catalyzed Desymmetrization of 1,3-Diketones
• Authors of publication: Manabu Wadamoto; Eric M. Phillips; Troy E. Reynolds; Karl A. Scheidt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10098 - 10099
• a: 6.765 ± 0.002 Å
• b: 18.967 ± 0.006 Å
• c: 7.707 ± 0.002 Å
• α: 90°
• β: 90.286 ± 0.005°
• γ: 90°
• Cell volume: 988.9 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1871
• Residual factor for significantly intense reflections: 0.1608
• Weighted residual factors for significantly intense reflections: 0.4399
• Weighted residual factors for all reflections included in the refinement: 0.4531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.655
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No