Information card for entry 4029943

Structure parameters

• Formula: C14 H18 O3
• Calculated formula: C14 H18 O3
• SMILES: c1(OC)cc(OC)c([C@H]2C(=O)CCCC2)cc1
• Title of publication: Catalytic Asymmetric Synthesis of Sterically Hindered Tertiary α-Aryl Ketones.
• Authors of publication: Doran, Robert; Guiry, Patrick J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 19
• Pages of publication: 9112 - 9124
• a: 8.9801 ± 0.0001 Å
• b: 6.8503 ± 0.0001 Å
• c: 10.1338 ± 0.0002 Å
• α: 90°
• β: 102.746 ± 0.002°
• γ: 90°
• Cell volume: 608.033 ± 0.017 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No