Information card for entry 4132735

Structure parameters

• Formula: C17 H18 O3
• Calculated formula: C17 H18 O3
• SMILES: O(c1c(C(=C\C)/c2ccccc2)c(O)cc(OC)c1)C
• Title of publication: Experimental and Computational Study of the ( Z)-Selective Formation of Trisubstituted Olefins and Benzo-Fused Oxacycles from the Ruthenium-Catalyzed Dehydrative C-H Coupling of Phenols with Ketones.
• Authors of publication: Lee, Hanbin; Mane, Manoj V.; Ryu, Ho; Sahu, Debashis; Baik, Mu-Hyun; Yi, Chae S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 32
• Pages of publication: 10289 - 10296
• a: 9.9036 ± 0.0002 Å
• b: 9.5634 ± 0.0002 Å
• c: 15.2192 ± 0.0004 Å
• α: 90°
• β: 93.961 ± 0.002°
• γ: 90°
• Cell volume: 1438 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No