Information card for entry 7109359

Structure parameters

• Formula: C18 H18 O
• Calculated formula: C18 H18 O
• SMILES: O=C(c1ccccc1)C[C@@H](C)/C=C/c1ccccc1
• Title of publication: Copper-catalyzed asymmetric 1,4-conjugate addition of Grignard reagents to linear alpha,beta,gamma,delta-unsaturated ketones
• Authors of publication: Zhenni Ma; Fang Xie; Han Yu; Yiren Zhang; Xiaoting Wu; Wanbin Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 5292
• a: 11.382 ± 0.0009 Å
• b: 5.6425 ± 0.0006 Å
• c: 11.8926 ± 0.001 Å
• α: 90°
• β: 106.817 ± 0.008°
• γ: 90°
• Cell volume: 731.11 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0735
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No