Information card for entry 1555884

Structure parameters

• Formula: C11 H12 O2
• Calculated formula: C11 H12 O2
• SMILES: O=C1C[C@@H](c2c1ccc(OC)c2)C
• Title of publication: Asymmetric Induction in Hydroacylation by Cooperative Iminium Ion-Transition-Metal Catalysis.
• Authors of publication: Rastelli, Ettore J.; Truong, Ngoc T.; Coltart, Don M.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 5588 - 5591
• a: 6.9549 ± 0.0001 Å
• b: 10.5071 ± 0.0002 Å
• c: 12.9403 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 945.62 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0259
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No