Information card for entry 4109801

Structure parameters

• Formula: C16 H10 N O2
• Calculated formula: C18 H16 O2
• SMILES: O1[C@H]2C[C@H](c3ccccc3)[C@@H](c3ccccc3)[C@H]2C1=O.O1[C@@H]2C[C@@H](c3ccccc3)[C@H](c3ccccc3)[C@@H]2C1=O
• 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: 11.101 ± 0.006 Å
• b: 7.937 ± 0.004 Å
• c: 14.958 ± 0.008 Å
• α: 90°
• β: 90.927 ± 0.009°
• γ: 90°
• Cell volume: 1317.8 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1488
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.1707
• Weighted residual factors for all reflections included in the refinement: 0.1955
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No